The logfile is composed of output from the following programs:
Result:
Summary data for Project: Gamma Crystal: Gamma Dataset: xe1a
| Overall | InnerShell OuterShell | ||
|---|---|---|---|
| Low resolution limit | 16.12 | 16.12 | 1.88 |
| High resolution limit | 1.79 | 5.65 | 1.79 |
| Rmerge | 0.037 | 0.027 | 0.241 |
| Rmerge in top intensity bin | 0.021 | - | - |
| Rmeas (within I+/I-) | 0.049 | 0.037 | 0.321 |
| Rmeas (all I+ & I-) | 0.062 | 0.059 | 0.322 |
| Rpim (within I+/I-) | 0.032 | 0.024 | 0.210 |
| Rpim (all I+ & I-) | 0.031 | 0.031 | 0.162 |
| Fractional partial bias | 0.016 | -0.005 | -0.018 |
| Total number of observations | 45274 | 1418 | 5671 |
| Total number unique | 12273 | 433 | 1633 |
| Mean((I)/sd(I)) | 17.0 | 41.6 | 4.5 |
| Completeness | 97.5 | 94.1 | 91.8 |
| Multiplicity | 3.7 | 3.3 | 3.5 |
| Anomalous completeness | 91.3 | 90.7 | 78.9 |
| Anomalous multiplicity | 2.1 | 2.1 | 2.0 |
| DelAnom correlation between half-sets | 0.456 | 0.690 | -0.116 |
| Mid-Slope of Anom Normal Probability | 1.337 | - | - |
Average unit cell: 34.16 54.82 68.05 90.00 90.00 90.00
Space group: P212121
Average mosaicity: 0.90
Minimum and maximum SD correction factors: Fulls 1.67 6.38 Partials 1.51 12.51
Dataset: Gamma/Gamma/xe1a written as averaged data to output file /Users/pre/Projects/Xtal/Temp/Gamma_57_1_mtz.tmp
Maximum resolution: 1.79A
|
The following tables were found in the logfile: >>> Scales v rotation range, xe1a Analysis against all Batches for all runs , xe1a Analysis against resolution , xe1a Analysis against intensity, xe1a Completeness, multiplicity, Rmeas v. resolution, xe1a Correlations within dataset, xe1a Axial reflections, axis h, xe1a Axial reflections, axis k, xe1a |
>>> Scales v rotation range, xe1a Analysis against all Batches for all runs , xe1a Analysis against resolution , xe1a Analysis against intensity, xe1a Completeness, multiplicity, Rmeas v. resolution, xe1a Correlations within dataset, xe1a Axial reflections, axis h, xe1a Axial reflections, axis k, xe1a Axial reflections, axis l, xe1a Run 1, standard deviation v. Intensity, xe1a |
Current view: summary only [Show full logfile] [Hide logfile]
Current view: full logfile [Show logfile summary] [Hide logfile]
############################################################### ############################################################### ############################################################### ### CCP4 6.0: Scala version 6.0 : ## ############################################################### User: pre Run date: 29/11/2007 Run time: 21:03:27 Please reference: Collaborative Computational Project, Number 4. 1994. "The CCP4 Suite: Programs for Protein Crystallography". Acta Cryst. D50, 760-763. as well as any specific reference in the program write-up.
Input commands:
Table of contents of logfile:
*******************************************
* SCALA - continuous scaling program *
* *
* Version: 3.3.3 *
* Date : 17/11/2007 *
* *
* Phil Evans, MRC LMB, Cambridge, UK *
* pre@mrc-lmb.cam.ac.uk *
* *
*******************************************
"Scala" P.R.Evans (1997), Joint CCP4 and ESF-EACBM Newsletter 33, 22-24
OPENED INPUT MTZ FILE
Logical Name: HKLIN Filename: /Users/pre/Projects/Gamma/Xe/GearXe1a_sort.mtz
* Title:
Gamma Xe1 a..
* Base dataset:
0 HKL_base
HKL_base
HKL_base
* Number of Datasets = 1
* Dataset ID, project/crystal/dataset names, cell dimensions, wavelength:
1 Gamma
Gamma
xe1a
34.1623 54.8181 68.0522 90.0000 90.0000 90.0000
1.54179
* Number of Columns = 16
* Number of Reflections = 106750
* Missing value set to NaN in input mtz file
* Number of Batches = 100
* Column Labels :
H K L M/ISYM BATCH I SIGI IPR SIGIPR FRACTIONCALC XDET YDET ROT WIDTH LP MPART
* Column Types :
H H H Y B J Q J Q R R R R R R R
* Associated datasets :
0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1
* Cell Dimensions : (obsolete - refer to dataset cell dimensions above)
34.1623 54.8181 68.0522 90.0000 90.0000 90.0000
* Resolution Range :
0.00385 0.31271 ( 16.116 - 1.788 A )
* Sort Order :
1 2 3 4 5
* Space group = 'P212121' (number 19)
From ccp4_lrassn: expected type I does not match file type R for column MPART
(This may be intended for generic types R/I.)
Spacegroup information obtained from library file:
Logical Name: SYMINFO Filename: /usr/local/CCP4versions/ccp4-6.0.2/lib/data/syminfo.lib
Reciprocal space symmetry:
Space group: "P 21 21 21" Point group: "PG222" Laue group: "mmm"
Reference asymmetric unit: "h>=0 and k>=0 and l>=0"
(change of basis may be applied)
Spacegroup 19 "P 21 21 21"
Original indices for reflection hkl with symmetry number ISYM
Bijvoet positive
ISYM ISYM ISYM ISYM
ISYM 1 +h,+k,+l 3 -h,-k,+l 5 -h,+k,-l 7 +h,-k,-l
Bijvoet negative
ISYM ISYM ISYM ISYM
ISYM 2 -h,-k,-l 4 +h,+k,-l 6 +h,-k,+l 8 -h,+k,+l
Data line--- title Scale Xe1
Data line--- name project Gamma crystal Gamma dataset xe1a
Data line--- exclude EMAX 10.0
Data line--- partials check test 0.95 1.05 nogap
Data line--- intensities PROFILE PARTIALS
Data line--- final PARTIALS
Data line--- scales rotation SPACING 10 secondary 6 bfactor ON tails 0.01 0.0 10.0
Data line--- UNFIX V
Data line--- FIX A0
Data line--- UNFIX A1
Data line--- initial MEAN
Data line--- tie surface 0.001
Data line--- cycles 10 converge 0.3 reject 2
Data line--- reject scale 6.0 6.0
Data line--- reject merge 6.0 6.0 all 10.0
Data line--- anomalous on
Data line--- output AVERAGE
Data line--- print cycles nooverlap
Data line--- RSIZE 80
Comment line--- ## This script run with the command ##########
>>>>>> CCP4 library signal ccp4_parser:Line is longer than allocated length, so truncated (Success)
raised in ccp4_parser <<<<<<
Comment line--- # scala HKLIN "/Users/pre/Projects/Gamma/Xe/GearXe1a_sort.mtz" HKLOUT "/Users/pre/Projects/Xtal/Temp/Gamma_57_1_mtz.tmp" SCALES "/Users/pre/Projects/Gamma/Gamma_57.scala" ROGUES "/Users/pre/Projects/Gamma/Gamma_57_rogues.log" NORMPLOT "/Users/pre/Projects/Gamma/Gamma_57_normplot.xmgr" ANOMPLOT "/Users/pre/Projects/Gamma/Gamma_57_anomplot.xmgr" PLOT "/Users/pre/Projects/Gamma/Gamma_57_surface_plot.plt" CORRELPLOT "/Users/pre/Projects/Gamma/Gamma_57_correlplot.xmgr" ROGUEPLOT "/Users/pre/Projects/
Comment line--- ################################################
Input keyworded commands (click for documentation):
TITLE
Scale Xe1
NAME
project Gamma crystal Gamma dataset xe1a
EXCLUDE
EMAX 10.0
PARTIALS
check test 0.95 1.05 nogap
INTENSITIES
PROFILE PARTIALS
FINAL
PARTIALS
SCALES
rotation SPACING 10 secondary 6 bfactor ON tails 0.01 0.0 10.0
UNFIX
V
FIX
A0
UNFIX
A1
INITIAL
MEAN
TIE
surface 0.001
CYCLES
10 converge 0.3 reject 2
REJECT
scale 6.0 6.0
REJECT
merge 6.0 6.0 all 10.0
ANOMALOUS
on
OUTPUT
AVERAGE
PRINT
cycles nooverlap
RSIZE
80
Contents
Final scale factors
Scale factors by batch
Agreement by batch
Agreement by resolution
Agreement by intensity
Completeness & multiplicity
Axial reflections
Analysis of standard deviations
Run number 1 consists of batches :-
1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016
1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032
1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048
1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064
1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080
1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096
1097 1098 1099 1100
===== Dataset: Gamma/Gamma/xe1a
Run(s): 1
* Wavelength and cell extracted from Batch headers, with rms variation:
* Wavelength: 1.541790 Cell: 34.162 54.818 68.052 90.000 90.000 90.000
* rms 0.000000 rms 0.000 0.000 0.000 0.000 0.000 0.000
Wavelength: 1.541790 Cell: 34.162 54.818 68.052 90.000 90.000 90.000
PROFILE_FITTED intensities will be used
Fully-recorded and summed partial reflections will be used in scaling
Summed partials will be checked for consistent MPART flags
Maximum number of parts in summed partials equivalent to 5.0 degrees
Summed partials accepted for scaling if total fraction lies between 0.950 and 1.050
Partials with missing parts in the middle will be rejected
Overall resolution limits: 16.1165 1.7883
In solving least-squares equations:-
Eigenvalue filter limit: 0.000001
No damping of shifts
At least TWO eigenvalues will be filtered
VARIANCE weights will be used in scaling
Smoothing factors Maximum fractional distance
Time: 0.50 3.0000
Rotation: 1.00 3.0000
Detector: 1.00 3.0000
Reflections will be excluded from scaling in all runs if:
I .lt. sd(I) * 3.000
Reflections judged implausibly large will be rejected from scaling and merging
Maximum normalised F (ie E) for acentric reflection 10.000
Maximum normalised F (ie E) for centric reflection 12.000
Minimum probability before reflection is rejected 0.378E-43
Outlier rejection limits
========================
--| In scaling |--
==== For all observations including I+ & I- ====
Reflections measured 3 or more times: 6.000 maximum deviation from weighted mean of all other observations
Reflections measured twice: 6.000 maximum deviation from weighted mean
2 first refinement cycle to reject outliers
--| In merging |--
==== Within each I+ & I- set ====
Reflections measured 3 or more times: 6.000 maximum deviation from weighted mean of all other observations
Reflections measured twice: 6.000 maximum deviation from weighted mean
==== For all observations including I+ & I- ====
Reflections measured 3 or more times: 10.000 maximum deviation from weighted mean of all other observations
Reflections measured twice: 10.000 maximum deviation from weighted mean
TAILS parameter A0 fixed
Run 1, spindle axis is closest to a*, angle 16.3
Standard deviations will be adjusted to SdFac * Sqrt[sd(I)**2 + SdB I + (SdAdd I)**2] as follows:-
Fulls Partials
Run SdFac SdB SdAdd SdFac SdB SdAdd
1 1.00000 0.00000 0.02000 1.00000 0.00000 0.02000
Layout of scale factors
=======================
Run number 1 Dataset: Gamma/Gamma/xe1a
Relative B-factor: 11 factors at intervals of 10.00 on rotation
Scales:
Along rotation axis: 11 scales at intervals of 10.00
No variation of scale with detector coordinate
Spherical harmonic correction on SECONDARY beam direction in camera frame, l-order 6 non-centrosymmetric
Diffuse scattering correction (TAILS), initial parameters: 0.01000 0.00000 10.00000
===========================================
SURFACE parameters will be TIED to zero (ie restrained to a spherical correction)
with a standard deviation of 0.0010, number of ties = 48
Tails parameters A1 will be TIED to initial values with a standard deviation of 4.0000, number of ties = 1
Working array size = 73
Note that the number of ranges is one less than the number of scale factors
Initial scales for run 1
1.0000 1.0406 1.1462 1.2818 1.3651 1.3311 1.2329 1.1986 1.1880 1.1226
1.0877
===== Cycle 1 =====
Residual Sum( w Del**2) = 0.835E+06, restraint residual = 0.00 , total residual = 0.104E+07
Sum( w Del**2) / (m-n) = 24.21
2 eigenvalues filtered out, smallest = -0.308E-10, largest filtered = 0.183E-09 Damping factor = 0.000
34560 observations used from 8944 independent reflections
Whole reflections rejected (all observations):
2522 too weak
0 outliers
B-factors normalised on point 1 in run 1
Mean and maximum shift/sd : 4.357 19.374 (parameter 30 Y1.5 )
=== Shifts for cycle 1
Run number 1
Parameter: B1.1 B1.2 B1.3 B1.4 B1.5 B1.6 B1.7 B1.8 B1.9 B1.10
Old value: 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Shift : 0.061 -0.452 -0.713 -0.409 -1.479 -1.008 -0.851 -1.125 -1.047 -0.244
New value: 0.061 -0.452 -0.713 -0.409 -1.479 -1.008 -0.851 -1.125 -1.047 -0.244
Error : 0.165 0.131 0.121 0.120 0.115 0.117 0.116 0.115 0.106 0.129
Number : 4268 7671 8465 8480 8599 8601 8508 8398 8513 7555
Parameter: B1.11 K1.1.1 K1.2.1 K1.3.1 K1.4.1 K1.5.1 K1.6.1 K1.7.1 K1.8.1 K1.9.1
Old value: 0.000 1.000 1.041 1.146 1.282 1.365 1.331 1.233 1.199 1.188
Shift : -0.732 0.000 0.095 -0.020 0.040 -0.056 -0.166 -0.168 -0.117 -0.183
New value: -0.732 1.000 1.136 1.126 1.322 1.309 1.165 1.065 1.081 1.005
Error : 0.160 0.015 0.021 0.017 0.023 0.020 0.016 0.013 0.015 0.013
Number : 4074 6033 9406 12100 11988 12153 12114 12090 12053 11997
Parameter: K1.10.1 K1.11.1 V.1 A0.1 A1.1 Y1.1 Y1.2 Y1.3 Y1.4 Y1.5
Old value: 1.123 1.088 0.010 0.000 10.000 0.000 0.000 0.000 0.000 0.000
Shift : -0.051 -0.129 0.002 0.000 20.875 -0.011 0.045 0.008 0.065 0.069
New value: 1.071 0.959 0.012 0.000 30.875 -0.011 0.045 0.008 0.065 0.069
Error : 0.017 0.013 0.001 0.000 3.638 0.004 0.005 0.004 0.004 0.004
Number : 9325 5856 6216 0 6216 34560 34560 34560 34560 34560
Parameter: Y1.6 Y1.7 Y1.8 Y1.9 Y1.10 Y1.11 Y1.12 Y1.13 Y1.14 Y1.15
Old value: 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Shift : -0.002 -0.007 -0.008 0.044 -0.009 -0.001 0.005 -0.015 0.003 -0.005
New value: -0.002 -0.007 -0.008 0.044 -0.009 -0.001 0.005 -0.015 0.003 -0.005
Error : 0.004 0.004 0.005 0.004 0.003 0.004 0.004 0.004 0.005 0.004
Number : 34560 34560 34560 34560 34560 34560 34560 34560 34560 34560
Parameter: Y1.16 Y1.17 Y1.18 Y1.19 Y1.20 Y1.21 Y1.22 Y1.23 Y1.24 Y1.25
Old value: 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Shift : 0.004 0.017 0.004 -0.006 0.011 0.048 0.006 0.001 0.004 0.003
New value: 0.004 0.017 0.004 -0.006 0.011 0.048 0.006 0.001 0.004 0.003
Error : 0.003 0.003 0.004 0.004 0.004 0.004 0.004 0.004 0.004 0.003
Number : 34560 34560 34560 34560 34560 34560 34560 34560 34560 34560
Parameter: Y1.26 Y1.27 Y1.28 Y1.29 Y1.30 Y1.31 Y1.32 Y1.33 Y1.34 Y1.35
Old value: 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Shift : -0.010 -0.008 -0.002 0.063 0.004 -0.001 -0.003 0.003 -0.001 -0.002
New value: -0.010 -0.008 -0.002 0.063 0.004 -0.001 -0.003 0.003 -0.001 -0.002
Error : 0.003 0.003 0.003 0.004 0.004 0.004 0.004 0.004 0.004 0.004
Number : 34560 34560 34560 34560 34560 34560 34560 34560 34560 34560
Parameter: Y1.36 Y1.37 Y1.38 Y1.39 Y1.40 Y1.41 Y1.42 Y1.43 Y1.44 Y1.45
Old value: 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Shift : -0.014 -0.002 -0.004 -0.001 -0.002 -0.001 0.014 0.003 0.014 0.024
New value: -0.014 -0.002 -0.004 -0.001 -0.002 -0.001 0.014 0.003 0.014 0.024
Error : 0.002 0.002 0.002 0.002 0.002 0.002 0.003 0.003 0.003 0.003
Number : 34560 34560 34560 34560 34560 34560 34560 34560 34560 34560
Parameter: Y1.46 Y1.47 Y1.48
Old value: 0.000 0.000 0.000
Shift : -0.010 -0.002 0.023
New value: -0.010 -0.002 0.023
Error : 0.003 0.003 0.003
Number : 34560 34560 34560
FORMATTED UNKNOWN file opened on unit 1
Logical name: SCALES, Filename: /Users/pre/Projects/Gamma/Gamma_57.scala
===== Cycle 2 =====
Residual Sum( w Del**2) = 0.826E+05, restraint residual = 0.226E+11, total residual = 0.229E+06
Sum( w Del**2) / (m-n) = 3.392
2 eigenvalues filtered out, smallest = 0.486E-03, largest filtered = 0.597E-02 Damping factor = 0.000
24428 observations used from 6420 independent reflections
Whole reflections rejected (all observations):
2522 too weak
2524 outliers
B-factors normalised on point 1 in run 1
Mean and maximum shift/sd : 3.795 17.994 (parameter 54 Y1.29 )
=== Shifts for cycle 2
Run number 1
Parameter: B1.1 B1.2 B1.3 B1.4 B1.5 B1.6 B1.7 B1.8 B1.9 B1.10
Old value: 0.061 -0.452 -0.713 -0.409 -1.479 -1.008 -0.851 -1.125 -1.047 -0.244
Shift : -0.013 0.092 -0.133 0.016 -0.298 -0.147 0.244 0.029 0.245 0.319
New value: 0.048 -0.360 -0.846 -0.393 -1.777 -1.155 -0.608 -1.096 -0.802 0.075
Error : 0.087 0.068 0.060 0.058 0.054 0.053 0.053 0.053 0.051 0.063
Number : 2931 5377 6110 6111 6129 6089 6091 5990 6003 5203
Parameter: B1.11 K1.1.1 K1.2.1 K1.3.1 K1.4.1 K1.5.1 K1.6.1 K1.7.1 K1.8.1 K1.9.1
Old value: -0.732 1.000 1.136 1.126 1.322 1.309 1.165 1.065 1.081 1.005
Shift : 0.522 0.000 0.052 -0.002 0.066 0.020 0.018 0.055 0.020 0.043
New value: -0.210 1.000 1.188 1.124 1.387 1.328 1.184 1.120 1.101 1.048
Error : 0.075 0.008 0.012 0.009 0.014 0.011 0.010 0.008 0.009 0.008
Number : 2803 4197 6645 8643 8620 8681 8612 8630 8557 8428
Parameter: K1.10.1 K1.11.1 V.1 A0.1 A1.1 Y1.1 Y1.2 Y1.3 Y1.4 Y1.5
Old value: 1.071 0.959 0.012 0.000 30.875 -0.011 0.045 0.008 0.065 0.069
Shift : 0.023 0.051 0.001 0.000 -8.200 0.000 -0.005 -0.004 -0.017 -0.020
New value: 1.094 1.010 0.013 0.000 22.675 -0.011 0.040 0.004 0.048 0.049
Error : 0.010 0.008 0.000 0.000 1.744 0.002 0.002 0.002 0.001 0.001
Number : 6453 4041 6146 0 6146 24428 24428 24428 24428 24428
Parameter: Y1.6 Y1.7 Y1.8 Y1.9 Y1.10 Y1.11 Y1.12 Y1.13 Y1.14 Y1.15
Old value: -0.002 -0.007 -0.008 0.044 -0.009 -0.001 0.005 -0.015 0.003 -0.005
Shift : -0.001 0.003 0.010 -0.005 0.001 -0.001 0.000 0.005 -0.007 0.001
New value: -0.003 -0.004 0.002 0.039 -0.008 -0.002 0.005 -0.010 -0.003 -0.004
Error : 0.002 0.002 0.002 0.001 0.001 0.001 0.001 0.002 0.002 0.001
Number : 24428 24428 24428 24428 24428 24428 24428 24428 24428 24428
Parameter: Y1.16 Y1.17 Y1.18 Y1.19 Y1.20 Y1.21 Y1.22 Y1.23 Y1.24 Y1.25
Old value: 0.004 0.017 0.004 -0.006 0.011 0.048 0.006 0.001 0.004 0.003
Shift : 0.004 -0.010 -0.003 0.002 -0.009 -0.024 -0.002 0.001 0.001 0.007
New value: 0.007 0.007 0.001 -0.004 0.003 0.024 0.004 0.002 0.004 0.010
Error : 0.001 0.001 0.001 0.001 0.002 0.002 0.002 0.002 0.002 0.001
Number : 24428 24428 24428 24428 24428 24428 24428 24428 24428 24428
Parameter: Y1.26 Y1.27 Y1.28 Y1.29 Y1.30 Y1.31 Y1.32 Y1.33 Y1.34 Y1.35
Old value: -0.010 -0.008 -0.002 0.063 0.004 -0.001 -0.003 0.003 -0.001 -0.002
Shift : 0.004 -0.001 0.002 -0.026 -0.005 0.002 0.001 0.003 -0.001 0.001
New value: -0.006 -0.009 0.000 0.037 0.000 0.001 -0.001 0.006 -0.001 -0.001
Error : 0.001 0.001 0.001 0.001 0.001 0.002 0.002 0.002 0.002 0.001
Number : 24428 24428 24428 24428 24428 24428 24428 24428 24428 24428
Parameter: Y1.36 Y1.37 Y1.38 Y1.39 Y1.40 Y1.41 Y1.42 Y1.43 Y1.44 Y1.45
Old value: -0.014 -0.002 -0.004 -0.001 -0.002 -0.001 0.014 0.003 0.014 0.024
Shift : -0.002 0.002 -0.001 -0.002 0.009 -0.006 -0.006 0.003 -0.015 -0.021
New value: -0.016 -0.001 -0.005 -0.003 0.007 -0.008 0.008 0.006 -0.001 0.003
Error : 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001
Number : 24428 24428 24428 24428 24428 24428 24428 24428 24428 24428
Parameter: Y1.46 Y1.47 Y1.48
Old value: -0.010 -0.002 0.023
Shift : 0.005 0.001 -0.004
New value: -0.005 -0.001 0.018
Error : 0.001 0.001 0.001
Number : 24428 24428 24428
===== Cycle 3 =====
Residual Sum( w Del**2) = 0.823E+05, restraint residual = 0.114E+11, total residual = 0.227E+06
Sum( w Del**2) / (m-n) = 3.404
2 eigenvalues filtered out, smallest = 0.393E-03, largest filtered = 0.370E-02 Damping factor = 0.000
24247 observations used from 6360 independent reflections
Whole reflections rejected (all observations):
2522 too weak
2584 outliers
B-factors normalised on point 11 in run 1
Mean and maximum shift/sd : 1.426 5.970 (parameter 46 Y1.21 )
=== Shifts for cycle 3
Run number 1
Parameter: B1.1 B1.2 B1.3 B1.4 B1.5 B1.6 B1.7 B1.8 B1.9 B1.10
Old value: 0.048 -0.360 -0.846 -0.393 -1.777 -1.155 -0.608 -1.096 -0.802 0.075
Shift : -0.151 -0.090 -0.050 -0.048 -0.157 -0.084 0.115 -0.013 0.137 -0.016
New value: -0.103 -0.449 -0.896 -0.441 -1.935 -1.239 -0.493 -1.109 -0.665 0.059
Error : 0.089 0.069 0.060 0.059 0.055 0.055 0.054 0.054 0.052 0.064
Number : 2858 5297 6099 6101 6124 6071 6068 5953 5949 5127
Parameter: B1.11 K1.1.1 K1.2.1 K1.3.1 K1.4.1 K1.5.1 K1.6.1 K1.7.1 K1.8.1 K1.9.1
Old value: -0.210 1.000 1.188 1.124 1.387 1.328 1.184 1.120 1.101 1.048
Shift : 0.202 0.000 0.015 0.011 0.029 0.019 0.015 0.034 0.010 0.032
New value: -0.008 1.000 1.203 1.135 1.416 1.347 1.199 1.154 1.111 1.080
Error : 0.077 0.008 0.012 0.009 0.014 0.011 0.010 0.009 0.009 0.008
Number : 2764 4117 6566 8585 8621 8669 8586 8616 8491 8354
Parameter: K1.10.1 K1.11.1 V.1 A0.1 A1.1 Y1.1 Y1.2 Y1.3 Y1.4 Y1.5
Old value: 1.094 1.010 0.013 0.000 22.675 -0.011 0.040 0.004 0.048 0.049
Shift : 0.001 0.033 0.001 0.000 -1.496 0.003 -0.006 -0.001 -0.005 -0.006
New value: 1.095 1.043 0.014 0.000 21.179 -0.008 0.033 0.004 0.043 0.044
Error : 0.010 0.009 0.000 0.000 1.236 0.002 0.002 0.002 0.001 0.001
Number : 6369 3989 8017 0 8017 24247 24247 24247 24247 24247
Parameter: Y1.6 Y1.7 Y1.8 Y1.9 Y1.10 Y1.11 Y1.12 Y1.13 Y1.14 Y1.15
Old value: -0.003 -0.004 0.002 0.039 -0.008 -0.002 0.005 -0.010 -0.003 -0.004
Shift : 0.000 0.001 0.000 -0.003 0.001 0.001 0.000 0.004 -0.004 0.000
New value: -0.003 -0.003 0.003 0.036 -0.007 -0.001 0.005 -0.006 -0.007 -0.004
Error : 0.002 0.002 0.002 0.001 0.001 0.001 0.001 0.002 0.002 0.001
Number : 24247 24247 24247 24247 24247 24247 24247 24247 24247 24247
Parameter: Y1.16 Y1.17 Y1.18 Y1.19 Y1.20 Y1.21 Y1.22 Y1.23 Y1.24 Y1.25
Old value: 0.007 0.007 0.001 -0.004 0.003 0.024 0.004 0.002 0.004 0.010
Shift : 0.001 -0.001 -0.001 0.000 -0.004 -0.009 -0.001 0.000 -0.003 -0.001
New value: 0.008 0.006 0.001 -0.003 -0.002 0.015 0.004 0.002 0.001 0.009
Error : 0.001 0.001 0.001 0.001 0.002 0.002 0.002 0.002 0.002 0.001
Number : 24247 24247 24247 24247 24247 24247 24247 24247 24247 24247
Parameter: Y1.26 Y1.27 Y1.28 Y1.29 Y1.30 Y1.31 Y1.32 Y1.33 Y1.34 Y1.35
Old value: -0.006 -0.009 0.000 0.037 0.000 0.001 -0.001 0.006 -0.001 -0.001
Shift : -0.001 0.000 0.001 -0.008 0.000 0.000 0.001 -0.001 0.002 0.000
New value: -0.007 -0.009 0.001 0.029 0.000 0.001 -0.001 0.006 0.001 0.000
Error : 0.001 0.001 0.001 0.001 0.001 0.002 0.002 0.002 0.002 0.001
Number : 24247 24247 24247 24247 24247 24247 24247 24247 24247 24247
Parameter: Y1.36 Y1.37 Y1.38 Y1.39 Y1.40 Y1.41 Y1.42 Y1.43 Y1.44 Y1.45
Old value: -0.016 -0.001 -0.005 -0.003 0.007 -0.008 0.008 0.006 -0.001 0.003
Shift : 0.001 0.000 -0.001 -0.001 0.001 -0.001 0.000 0.000 -0.003 -0.006
New value: -0.015 -0.001 -0.006 -0.003 0.007 -0.009 0.007 0.006 -0.004 -0.003
Error : 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001
Number : 24247 24247 24247 24247 24247 24247 24247 24247 24247 24247
Parameter: Y1.46 Y1.47 Y1.48
Old value: -0.005 -0.001 0.018
Shift : 0.001 0.000 -0.003
New value: -0.004 -0.001 0.015
Error : 0.001 0.001 0.001
Number : 24247 24247 24247
===== Cycle 4 =====
Residual Sum( w Del**2) = 0.822E+05, restraint residual = 0.864E+10, total residual = 0.227E+06
Sum( w Del**2) / (m-n) = 3.415
2 eigenvalues filtered out, smallest = 0.348E-03, largest filtered = 0.296E-02 Damping factor = 0.000
24138 observations used from 6313 independent reflections
Whole reflections rejected (all observations):
2522 too weak
2631 outliers
B-factors normalised on point 11 in run 1
Mean and maximum shift/sd : 0.943 3.201 (parameter 54 Y1.29 )
=== Shifts for cycle 4
Run number 1
Parameter: B1.1 B1.2 B1.3 B1.4 B1.5 B1.6 B1.7 B1.8 B1.9 B1.10
Old value: -0.103 -0.449 -0.896 -0.441 -1.935 -1.239 -0.493 -1.109 -0.665 0.059
Shift : -0.152 -0.112 -0.032 -0.046 -0.121 -0.031 0.093 0.067 -0.023 -0.012
New value: -0.254 -0.561 -0.928 -0.488 -2.055 -1.270 -0.400 -1.042 -0.688 0.046
Error : 0.090 0.070 0.061 0.060 0.055 0.055 0.056 0.055 0.053 0.064
Number : 2794 5213 6030 6071 6104 6064 6059 5937 5952 5140
Parameter: B1.11 K1.1.1 K1.2.1 K1.3.1 K1.4.1 K1.5.1 K1.6.1 K1.7.1 K1.8.1 K1.9.1
Old value: -0.008 1.000 1.203 1.135 1.416 1.347 1.199 1.154 1.111 1.080
Shift : 0.001 0.000 0.011 0.010 0.025 0.017 0.015 0.025 0.018 0.014
New value: -0.006 1.000 1.214 1.145 1.441 1.364 1.214 1.179 1.129 1.094
Error : 0.078 0.008 0.013 0.009 0.014 0.011 0.010 0.009 0.009 0.008
Number : 2772 4036 6480 8490 8578 8647 8577 8602 8479 8364
Parameter: K1.10.1 K1.11.1 V.1 A0.1 A1.1 Y1.1 Y1.2 Y1.3 Y1.4 Y1.5
Old value: 1.095 1.043 0.014 0.000 21.179 -0.008 0.033 0.004 0.043 0.044
Shift : 0.013 0.017 0.001 0.000 -1.085 0.001 -0.003 0.000 -0.003 -0.003
New value: 1.108 1.060 0.014 0.000 20.094 -0.008 0.030 0.003 0.041 0.041
Error : 0.010 0.009 0.000 0.000 1.051 0.002 0.002 0.002 0.001 0.001
Number : 6379 4002 9437 0 9437 24138 24138 24138 24138 24138
Parameter: Y1.6 Y1.7 Y1.8 Y1.9 Y1.10 Y1.11 Y1.12 Y1.13 Y1.14 Y1.15
Old value: -0.003 -0.003 0.003 0.036 -0.007 -0.001 0.005 -0.006 -0.007 -0.004
Shift : 0.000 0.000 0.001 -0.003 0.000 0.000 -0.001 0.002 -0.002 0.000
New value: -0.003 -0.003 0.003 0.033 -0.007 -0.001 0.005 -0.005 -0.009 -0.004
Error : 0.002 0.002 0.002 0.001 0.001 0.001 0.001 0.002 0.002 0.001
Number : 24138 24138 24138 24138 24138 24138 24138 24138 24138 24138
Parameter: Y1.16 Y1.17 Y1.18 Y1.19 Y1.20 Y1.21 Y1.22 Y1.23 Y1.24 Y1.25
Old value: 0.008 0.006 0.001 -0.003 -0.002 0.015 0.004 0.002 0.001 0.009
Shift : 0.000 0.000 -0.001 0.000 -0.003 -0.004 -0.001 0.000 -0.002 -0.001
New value: 0.007 0.007 0.000 -0.003 -0.005 0.010 0.003 0.002 -0.001 0.009
Error : 0.001 0.001 0.001 0.001 0.002 0.002 0.002 0.002 0.002 0.001
Number : 24138 24138 24138 24138 24138 24138 24138 24138 24138 24138
Parameter: Y1.26 Y1.27 Y1.28 Y1.29 Y1.30 Y1.31 Y1.32 Y1.33 Y1.34 Y1.35
Old value: -0.007 -0.009 0.001 0.029 0.000 0.001 -0.001 0.006 0.001 0.000
Shift : -0.001 0.000 0.001 -0.005 0.000 -0.001 0.000 0.000 0.001 0.001
New value: -0.008 -0.009 0.002 0.024 0.001 0.000 -0.001 0.005 0.002 0.001
Error : 0.001 0.001 0.001 0.001 0.001 0.002 0.002 0.002 0.002 0.001
Number : 24138 24138 24138 24138 24138 24138 24138 24138 24138 24138
Parameter: Y1.36 Y1.37 Y1.38 Y1.39 Y1.40 Y1.41 Y1.42 Y1.43 Y1.44 Y1.45
Old value: -0.015 -0.001 -0.006 -0.003 0.007 -0.009 0.007 0.006 -0.004 -0.003
Shift : 0.000 -0.001 0.000 0.000 -0.001 0.000 -0.001 -0.001 0.000 -0.003
New value: -0.015 -0.002 -0.006 -0.004 0.006 -0.009 0.006 0.005 -0.004 -0.006
Error : 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001
Number : 24138 24138 24138 24138 24138 24138 24138 24138 24138 24138
Parameter: Y1.46 Y1.47 Y1.48
Old value: -0.004 -0.001 0.015
Shift : 0.001 0.000 -0.002
New value: -0.003 -0.001 0.013
Error : 0.001 0.001 0.001
Number : 24138 24138 24138
===== Cycle 5 =====
Residual Sum( w Del**2) = 0.814E+05, restraint residual = 0.730E+10, total residual = 0.226E+06
Sum( w Del**2) / (m-n) = 3.396
2 eigenvalues filtered out, smallest = 0.316E-03, largest filtered = 0.259E-02 Damping factor = 0.000
24029 observations used from 6281 independent reflections
Whole reflections rejected (all observations):
2522 too weak
2663 outliers
B-factors normalised on point 11 in run 1
Mean and maximum shift/sd : 0.606 2.788 (parameter 23 V.1 )
=== Shifts for cycle 5
Run number 1
Parameter: B1.1 B1.2 B1.3 B1.4 B1.5 B1.6 B1.7 B1.8 B1.9 B1.10
Old value: -0.254 -0.561 -0.928 -0.488 -2.055 -1.270 -0.400 -1.042 -0.688 0.046
Shift : -0.125 -0.032 -0.058 -0.043 -0.019 -0.027 0.096 0.026 0.018 -0.002
New value: -0.379 -0.593 -0.985 -0.530 -2.074 -1.297 -0.304 -1.017 -0.670 0.045
Error : 0.091 0.070 0.061 0.060 0.056 0.055 0.056 0.055 0.053 0.064
Number : 2760 5166 5985 6046 6073 6040 6043 5917 5946 5142
Parameter: B1.11 K1.1.1 K1.2.1 K1.3.1 K1.4.1 K1.5.1 K1.6.1 K1.7.1 K1.8.1 K1.9.1
Old value: -0.006 1.000 1.214 1.145 1.441 1.364 1.214 1.179 1.129 1.094
Shift : 0.000 0.000 0.002 0.005 0.010 0.014 0.007 0.016 0.009 0.008
New value: -0.006 1.000 1.216 1.150 1.451 1.378 1.221 1.195 1.138 1.102
Error : 0.078 0.008 0.012 0.009 0.014 0.011 0.010 0.009 0.009 0.008
Number : 2772 3987 6422 8422 8530 8606 8545 8569 8458 8356
Parameter: K1.10.1 K1.11.1 V.1 A0.1 A1.1 Y1.1 Y1.2 Y1.3 Y1.4 Y1.5
Old value: 1.108 1.060 0.014 0.000 20.094 -0.008 0.030 0.003 0.041 0.041
Shift : 0.008 0.009 0.000 0.000 -1.273 0.000 -0.002 0.000 -0.002 -0.001
New value: 1.116 1.068 0.015 0.000 18.822 -0.008 0.029 0.003 0.039 0.039
Error : 0.010 0.009 0.000 0.000 0.940 0.002 0.002 0.002 0.001 0.001
Number : 6370 4005 10505 0 10505 24029 24029 24029 24029 24029
Parameter: Y1.6 Y1.7 Y1.8 Y1.9 Y1.10 Y1.11 Y1.12 Y1.13 Y1.14 Y1.15
Old value: -0.003 -0.003 0.003 0.033 -0.007 -0.001 0.005 -0.005 -0.009 -0.004
Shift : 0.001 0.001 0.000 -0.002 0.000 0.001 -0.001 0.000 -0.001 0.000
New value: -0.002 -0.002 0.003 0.031 -0.007 0.000 0.003 -0.004 -0.010 -0.004
Error : 0.002 0.002 0.002 0.001 0.001 0.002 0.001 0.002 0.002 0.001
Number : 24029 24029 24029 24029 24029 24029 24029 24029 24029 24029
Parameter: Y1.16 Y1.17 Y1.18 Y1.19 Y1.20 Y1.21 Y1.22 Y1.23 Y1.24 Y1.25
Old value: 0.007 0.007 0.000 -0.003 -0.005 0.010 0.003 0.002 -0.001 0.009
Shift : -0.001 0.000 -0.001 0.000 -0.002 -0.002 -0.001 0.000 -0.001 -0.001
New value: 0.007 0.007 -0.001 -0.003 -0.006 0.008 0.002 0.002 -0.002 0.008
Error : 0.001 0.001 0.001 0.001 0.002 0.002 0.002 0.002 0.002 0.001
Number : 24029 24029 24029 24029 24029 24029 24029 24029 24029 24029
Parameter: Y1.26 Y1.27 Y1.28 Y1.29 Y1.30 Y1.31 Y1.32 Y1.33 Y1.34 Y1.35
Old value: -0.008 -0.009 0.002 0.024 0.001 0.000 -0.001 0.005 0.002 0.001
Shift : 0.000 0.001 0.000 -0.003 0.000 0.000 0.000 0.000 0.001 0.001
New value: -0.008 -0.008 0.002 0.021 0.001 0.000 -0.001 0.006 0.003 0.001
Error : 0.001 0.001 0.001 0.001 0.001 0.002 0.002 0.002 0.002 0.001
Number : 24029 24029 24029 24029 24029 24029 24029 24029 24029 24029
Parameter: Y1.36 Y1.37 Y1.38 Y1.39 Y1.40 Y1.41 Y1.42 Y1.43 Y1.44 Y1.45
Old value: -0.015 -0.002 -0.006 -0.004 0.006 -0.009 0.006 0.005 -0.004 -0.006
Shift : 0.000 -0.001 0.000 0.000 -0.001 0.000 -0.001 0.000 0.001 -0.001
New value: -0.014 -0.002 -0.006 -0.003 0.005 -0.008 0.005 0.005 -0.003 -0.007
Error : 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001
Number : 24029 24029 24029 24029 24029 24029 24029 24029 24029 24029
Parameter: Y1.46 Y1.47 Y1.48
Old value: -0.003 -0.001 0.013
Shift : 0.000 0.000 -0.001
New value: -0.004 -0.001 0.012
Error : 0.001 0.001 0.001
Number : 24029 24029 24029
===== Cycle 6 =====
Residual Sum( w Del**2) = 0.810E+05, restraint residual = 0.663E+10, total residual = 0.225E+06
Sum( w Del**2) / (m-n) = 3.392
2 eigenvalues filtered out, smallest = 0.299E-03, largest filtered = 0.240E-02 Damping factor = 0.000
23957 observations used from 6260 independent reflections
Whole reflections rejected (all observations):
2522 too weak
2684 outliers
B-factors normalised on point 11 in run 1
Mean and maximum shift/sd : 0.421 2.190 (parameter 23 V.1 )
=== Shifts for cycle 6
Run number 1
Parameter: B1.1 B1.2 B1.3 B1.4 B1.5 B1.6 B1.7 B1.8 B1.9 B1.10
Old value: -0.379 -0.593 -0.985 -0.530 -2.074 -1.297 -0.304 -1.017 -0.670 0.045
Shift : -0.129 -0.041 -0.053 -0.060 -0.050 -0.024 0.012 0.009 -0.014 -0.013
New value: -0.508 -0.634 -1.038 -0.590 -2.124 -1.321 -0.291 -1.008 -0.683 0.032
Error : 0.091 0.070 0.062 0.060 0.056 0.055 0.056 0.055 0.053 0.064
Number : 2747 5134 5959 6020 6058 6035 6050 5920 5931 5115
Parameter: B1.11 K1.1.1 K1.2.1 K1.3.1 K1.4.1 K1.5.1 K1.6.1 K1.7.1 K1.8.1 K1.9.1
Old value: -0.006 1.000 1.216 1.150 1.451 1.378 1.221 1.195 1.138 1.102
Shift : 0.001 0.000 0.002 0.006 0.003 0.009 0.007 0.007 0.007 0.006
New value: -0.005 1.000 1.218 1.155 1.454 1.387 1.228 1.202 1.145 1.108
Error : 0.079 0.008 0.012 0.009 0.014 0.011 0.010 0.009 0.009 0.008
Number : 2758 3966 6385 8381 8491 8584 8535 8576 8451 8337
Parameter: K1.10.1 K1.11.1 V.1 A0.1 A1.1 Y1.1 Y1.2 Y1.3 Y1.4 Y1.5
Old value: 1.116 1.068 0.015 0.000 18.822 -0.008 0.029 0.003 0.039 0.039
Shift : 0.004 0.008 0.000 0.000 -0.802 0.000 -0.001 0.000 -0.001 -0.001
New value: 1.120 1.076 0.015 0.000 18.019 -0.008 0.028 0.003 0.037 0.039
Error : 0.010 0.009 0.000 0.000 0.849 0.002 0.002 0.002 0.001 0.001
Number : 6347 3986 11361 0 11361 23957 23957 23957 23957 23957
Parameter: Y1.6 Y1.7 Y1.8 Y1.9 Y1.10 Y1.11 Y1.12 Y1.13 Y1.14 Y1.15
Old value: -0.002 -0.002 0.003 0.031 -0.007 0.000 0.003 -0.004 -0.010 -0.004
Shift : 0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 0.000
New value: -0.001 -0.002 0.003 0.030 -0.006 0.000 0.002 -0.004 -0.011 -0.004
Error : 0.002 0.002 0.002 0.001 0.001 0.002 0.001 0.002 0.002 0.001
Number : 23957 23957 23957 23957 23957 23957 23957 23957 23957 23957
Parameter: Y1.16 Y1.17 Y1.18 Y1.19 Y1.20 Y1.21 Y1.22 Y1.23 Y1.24 Y1.25
Old value: 0.007 0.007 -0.001 -0.003 -0.006 0.008 0.002 0.002 -0.002 0.008
Shift : 0.000 0.000 0.000 0.000 -0.001 -0.001 -0.001 0.000 0.000 0.000
New value: 0.006 0.007 -0.001 -0.002 -0.007 0.007 0.001 0.002 -0.003 0.008
Error : 0.001 0.001 0.001 0.001 0.002 0.002 0.002 0.002 0.002 0.001
Number : 23957 23957 23957 23957 23957 23957 23957 23957 23957 23957
Parameter: Y1.26 Y1.27 Y1.28 Y1.29 Y1.30 Y1.31 Y1.32 Y1.33 Y1.34 Y1.35
Old value: -0.008 -0.008 0.002 0.021 0.001 0.000 -0.001 0.006 0.003 0.001
Shift : 0.000 0.001 0.000 -0.001 0.000 0.000 0.000 0.000 0.001 0.000
New value: -0.008 -0.007 0.002 0.020 0.001 0.000 -0.001 0.006 0.004 0.002
Error : 0.001 0.001 0.001 0.001 0.001 0.002 0.002 0.002 0.002 0.001
Number : 23957 23957 23957 23957 23957 23957 23957 23957 23957 23957
Parameter: Y1.36 Y1.37 Y1.38 Y1.39 Y1.40 Y1.41 Y1.42 Y1.43 Y1.44 Y1.45
Old value: -0.014 -0.002 -0.006 -0.003 0.005 -0.008 0.005 0.005 -0.003 -0.007
Shift : 0.000 0.000 0.000 0.000 -0.001 0.000 -0.001 0.000 0.001 0.000
New value: -0.014 -0.002 -0.006 -0.004 0.004 -0.008 0.004 0.005 -0.002 -0.007
Error : 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001
Number : 23957 23957 23957 23957 23957 23957 23957 23957 23957 23957
Parameter: Y1.46 Y1.47 Y1.48
Old value: -0.004 -0.001 0.012
Shift : 0.000 0.000 0.000
New value: -0.004 -0.001 0.012
Error : 0.001 0.001 0.001
Number : 23957 23957 23957
===== Cycle 7 =====
Residual Sum( w Del**2) = 0.800E+05, restraint residual = 0.624E+10, total residual = 0.223E+06
Sum( w Del**2) / (m-n) = 3.370
2 eigenvalues filtered out, smallest = 0.288E-03, largest filtered = 0.230E-02 Damping factor = 0.000
23824 observations used from 6228 independent reflections
Whole reflections rejected (all observations):
2522 too weak
2716 outliers
B-factors normalised on point 11 in run 1
Mean and maximum shift/sd : 0.397 1.730 (parameter 23 V.1 )
=== Shifts for cycle 7
Run number 1
Parameter: B1.1 B1.2 B1.3 B1.4 B1.5 B1.6 B1.7 B1.8 B1.9 B1.10
Old value: -0.508 -0.634 -1.038 -0.590 -2.124 -1.321 -0.291 -1.008 -0.683 0.032
Shift : -0.101 0.004 -0.023 0.018 -0.025 0.028 0.051 0.031 0.046 0.017
New value: -0.609 -0.631 -1.061 -0.573 -2.149 -1.292 -0.241 -0.976 -0.637 0.049
Error : 0.091 0.071 0.062 0.061 0.056 0.056 0.056 0.055 0.054 0.065
Number : 2724 5093 5914 5982 6021 6009 6031 5897 5912 5086
Parameter: B1.11 K1.1.1 K1.2.1 K1.3.1 K1.4.1 K1.5.1 K1.6.1 K1.7.1 K1.8.1 K1.9.1
Old value: -0.005 1.000 1.218 1.155 1.454 1.387 1.228 1.202 1.145 1.108
Shift : -0.002 0.000 0.006 0.002 0.012 0.003 0.010 0.005 0.007 0.007
New value: -0.007 1.000 1.224 1.158 1.465 1.390 1.238 1.207 1.152 1.115
Error : 0.079 0.008 0.013 0.009 0.014 0.011 0.010 0.009 0.009 0.008
Number : 2742 3931 6339 8315 8434 8537 8498 8548 8419 8305
Parameter: K1.10.1 K1.11.1 V.1 A0.1 A1.1 Y1.1 Y1.2 Y1.3 Y1.4 Y1.5
Old value: 1.120 1.076 0.015 0.000 18.019 -0.008 0.028 0.003 0.037 0.039
Shift : 0.005 0.006 0.000 0.000 -0.595 0.000 -0.001 0.000 -0.001 -0.001
New value: 1.125 1.082 0.016 0.000 17.425 -0.008 0.027 0.002 0.036 0.038
Error : 0.010 0.009 0.000 0.000 0.793 0.002 0.002 0.002 0.001 0.001
Number : 6314 3967 12000 0 12000 23824 23824 23824 23824 23824
Parameter: Y1.6 Y1.7 Y1.8 Y1.9 Y1.10 Y1.11 Y1.12 Y1.13 Y1.14 Y1.15
Old value: -0.001 -0.002 0.003 0.030 -0.006 0.000 0.002 -0.004 -0.011 -0.004
Shift : 0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 0.000 0.000 0.000
New value: 0.000 -0.002 0.003 0.029 -0.006 0.000 0.002 -0.003 -0.011 -0.004
Error : 0.002 0.002 0.002 0.001 0.001 0.002 0.001 0.002 0.002 0.001
Number : 23824 23824 23824 23824 23824 23824 23824 23824 23824 23824
Parameter: Y1.16 Y1.17 Y1.18 Y1.19 Y1.20 Y1.21 Y1.22 Y1.23 Y1.24 Y1.25
Old value: 0.006 0.007 -0.001 -0.002 -0.007 0.007 0.001 0.002 -0.003 0.008
Shift : 0.000 0.000 0.000 0.000 -0.001 -0.001 0.000 0.000 0.000 0.000
New value: 0.006 0.007 -0.002 -0.002 -0.008 0.006 0.001 0.001 -0.003 0.007
Error : 0.001 0.001 0.001 0.001 0.002 0.002 0.002 0.002 0.002 0.001
Number : 23824 23824 23824 23824 23824 23824 23824 23824 23824 23824
Parameter: Y1.26 Y1.27 Y1.28 Y1.29 Y1.30 Y1.31 Y1.32 Y1.33 Y1.34 Y1.35
Old value: -0.008 -0.007 0.002 0.020 0.001 0.000 -0.001 0.006 0.004 0.002
Shift : 0.000 0.000 0.000 -0.002 0.000 0.000 0.000 0.000 0.000 0.000
New value: -0.008 -0.007 0.002 0.018 0.001 -0.001 -0.002 0.006 0.004 0.002
Error : 0.001 0.001 0.001 0.001 0.001 0.002 0.002 0.002 0.002 0.001
Number : 23824 23824 23824 23824 23824 23824 23824 23824 23824 23824
Parameter: Y1.36 Y1.37 Y1.38 Y1.39 Y1.40 Y1.41 Y1.42 Y1.43 Y1.44 Y1.45
Old value: -0.014 -0.002 -0.006 -0.004 0.004 -0.008 0.004 0.005 -0.002 -0.007
Shift : 0.000 0.000 0.000 0.000 -0.001 0.000 -0.001 0.000 0.001 -0.001
New value: -0.014 -0.003 -0.006 -0.004 0.003 -0.008 0.004 0.004 -0.001 -0.008
Error : 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001
Number : 23824 23824 23824 23824 23824 23824 23824 23824 23824 23824
Parameter: Y1.46 Y1.47 Y1.48
Old value: -0.004 -0.001 0.012
Shift : 0.000 0.000 -0.001
New value: -0.004 -0.001 0.011
Error : 0.001 0.001 0.001
Number : 23824 23824 23824
===== Cycle 8 =====
Residual Sum( w Del**2) = 0.797E+05, restraint residual = 0.590E+10, total residual = 0.222E+06
Sum( w Del**2) / (m-n) = 3.364
2 eigenvalues filtered out, smallest = 0.279E-03, largest filtered = 0.221E-02 Damping factor = 0.000
23754 observations used from 6210 independent reflections
Whole reflections rejected (all observations):
2522 too weak
2734 outliers
B-factors normalised on point 10 in run 1
Mean and maximum shift/sd : 0.233 1.283 (parameter 23 V.1 )
=== Shifts for cycle 8
Run number 1
Parameter: B1.1 B1.2 B1.3 B1.4 B1.5 B1.6 B1.7 B1.8 B1.9 B1.10
Old value: -0.609 -0.631 -1.061 -0.573 -2.149 -1.292 -0.241 -0.976 -0.637 0.049
Shift : -0.047 -0.006 0.022 -0.002 0.017 0.024 0.034 0.041 0.024 0.038
New value: -0.656 -0.636 -1.039 -0.575 -2.132 -1.268 -0.207 -0.935 -0.613 0.087
Error : 0.091 0.071 0.062 0.061 0.056 0.056 0.056 0.055 0.054 0.065
Number : 2716 5082 5899 5967 5996 5993 6020 5884 5890 5070
Parameter: B1.11 K1.1.1 K1.2.1 K1.3.1 K1.4.1 K1.5.1 K1.6.1 K1.7.1 K1.8.1 K1.9.1
Old value: -0.007 1.000 1.224 1.158 1.465 1.390 1.238 1.207 1.152 1.115
Shift : -0.021 0.000 -0.008 0.002 -0.006 0.000 -0.001 0.000 -0.001 -0.002
New value: -0.027 1.000 1.216 1.160 1.459 1.390 1.237 1.207 1.151 1.113
Error : 0.079 0.008 0.012 0.009 0.014 0.011 0.010 0.009 0.009 0.008
Number : 2732 3916 6330 8291 8410 8507 8475 8525 8394 8280
Parameter: K1.10.1 K1.11.1 V.1 A0.1 A1.1 Y1.1 Y1.2 Y1.3 Y1.4 Y1.5
Old value: 1.125 1.082 0.016 0.000 17.425 -0.008 0.027 0.002 0.036 0.038
Shift : 0.000 -0.004 0.000 0.000 -0.257 0.000 -0.001 0.000 -0.001 0.000
New value: 1.125 1.078 0.016 0.000 17.168 -0.008 0.026 0.003 0.035 0.037
Error : 0.010 0.009 0.000 0.000 0.750 0.002 0.002 0.002 0.001 0.001
Number : 6290 3953 12577 0 12577 23754 23754 23754 23754 23754
Parameter: Y1.6 Y1.7 Y1.8 Y1.9 Y1.10 Y1.11 Y1.12 Y1.13 Y1.14 Y1.15
Old value: 0.000 -0.002 0.003 0.029 -0.006 0.000 0.002 -0.003 -0.011 -0.004
Shift : 0.000 0.000 0.000 -0.001 0.000 0.000 0.000 0.000 0.000 0.000
New value: 0.000 -0.002 0.003 0.028 -0.006 0.000 0.002 -0.003 -0.011 -0.004
Error : 0.002 0.002 0.002 0.001 0.001 0.002 0.001 0.002 0.002 0.001
Number : 23754 23754 23754 23754 23754 23754 23754 23754 23754 23754
Parameter: Y1.16 Y1.17 Y1.18 Y1.19 Y1.20 Y1.21 Y1.22 Y1.23 Y1.24 Y1.25
Old value: 0.006 0.007 -0.002 -0.002 -0.008 0.006 0.001 0.001 -0.003 0.007
Shift : 0.000 0.000 0.000 0.000 0.000 -0.001 0.000 0.000 0.000 0.000
New value: 0.006 0.007 -0.002 -0.002 -0.008 0.005 0.001 0.001 -0.003 0.007
Error : 0.001 0.001 0.001 0.001 0.002 0.002 0.002 0.002 0.002 0.001
Number : 23754 23754 23754 23754 23754 23754 23754 23754 23754 23754
Parameter: Y1.26 Y1.27 Y1.28 Y1.29 Y1.30 Y1.31 Y1.32 Y1.33 Y1.34 Y1.35
Old value: -0.008 -0.007 0.002 0.018 0.001 -0.001 -0.002 0.006 0.004 0.002
Shift : 0.000 0.000 0.000 -0.001 0.000 0.000 0.000 0.000 0.000 0.000
New value: -0.008 -0.007 0.002 0.017 0.002 -0.001 -0.002 0.006 0.005 0.002
Error : 0.001 0.001 0.001 0.001 0.001 0.002 0.002 0.002 0.002 0.001
Number : 23754 23754 23754 23754 23754 23754 23754 23754 23754 23754
Parameter: Y1.36 Y1.37 Y1.38 Y1.39 Y1.40 Y1.41 Y1.42 Y1.43 Y1.44 Y1.45
Old value: -0.014 -0.003 -0.006 -0.004 0.003 -0.008 0.004 0.004 -0.001 -0.008
Shift : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.000
New value: -0.014 -0.003 -0.006 -0.004 0.003 -0.008 0.003 0.004 -0.001 -0.008
Error : 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001
Number : 23754 23754 23754 23754 23754 23754 23754 23754 23754 23754
Parameter: Y1.46 Y1.47 Y1.48
Old value: -0.004 -0.001 0.011
Shift : 0.000 0.000 -0.001
New value: -0.004 -0.001 0.010
Error : 0.001 0.001 0.001
Number : 23754 23754 23754
===== Cycle 9 =====
Residual Sum( w Del**2) = 0.793E+05, restraint residual = 0.567E+10, total residual = 0.222E+06
Sum( w Del**2) / (m-n) = 3.360
2 eigenvalues filtered out, smallest = 0.272E-03, largest filtered = 0.215E-02 Damping factor = 0.000
23679 observations used from 6191 independent reflections
Whole reflections rejected (all observations):
2522 too weak
2753 outliers
B-factors normalised on point 10 in run 1
Mean and maximum shift/sd : 0.171 0.874 (parameter 23 V.1 )
=== Shifts for cycle 9
Run number 1
Parameter: B1.1 B1.2 B1.3 B1.4 B1.5 B1.6 B1.7 B1.8 B1.9 B1.10
Old value: -0.656 -0.636 -1.039 -0.575 -2.132 -1.268 -0.207 -0.935 -0.613 0.087
Shift : -0.065 -0.010 0.001 -0.014 -0.013 -0.003 0.014 0.020 0.001 -0.001
New value: -0.720 -0.646 -1.038 -0.588 -2.145 -1.271 -0.193 -0.915 -0.612 0.086
Error : 0.091 0.071 0.062 0.061 0.057 0.056 0.056 0.055 0.054 0.065
Number : 2703 5056 5864 5947 5978 5977 6002 5871 5877 5062
Parameter: B1.11 K1.1.1 K1.2.1 K1.3.1 K1.4.1 K1.5.1 K1.6.1 K1.7.1 K1.8.1 K1.9.1
Old value: -0.027 1.000 1.216 1.160 1.459 1.390 1.237 1.207 1.151 1.113
Shift : 0.002 0.000 -0.001 0.004 0.001 0.002 0.003 0.002 0.004 -0.001
New value: -0.025 1.000 1.215 1.164 1.460 1.392 1.240 1.208 1.155 1.113
Error : 0.079 0.008 0.012 0.009 0.014 0.011 0.010 0.009 0.009 0.008
Number : 2728 3897 6300 8255 8381 8480 8457 8498 8375 8262
Parameter: K1.10.1 K1.11.1 V.1 A0.1 A1.1 Y1.1 Y1.2 Y1.3 Y1.4 Y1.5
Old value: 1.125 1.078 0.016 0.000 17.168 -0.008 0.026 0.003 0.035 0.037
Shift : 0.003 0.001 0.000 0.000 -0.174 0.000 0.000 0.000 -0.001 0.000
New value: 1.128 1.079 0.016 0.000 16.994 -0.008 0.026 0.003 0.035 0.037
Error : 0.010 0.009 0.000 0.000 0.729 0.002 0.002 0.002 0.001 0.001
Number : 6278 3943 12957 0 12957 23679 23679 23679 23679 23679
Parameter: Y1.6 Y1.7 Y1.8 Y1.9 Y1.10 Y1.11 Y1.12 Y1.13 Y1.14 Y1.15
Old value: 0.000 -0.002 0.003 0.028 -0.006 0.000 0.002 -0.003 -0.011 -0.004
Shift : 0.000 0.000 0.000 -0.001 0.000 0.000 0.000 0.000 0.000 0.000
New value: 0.000 -0.002 0.003 0.028 -0.005 0.000 0.001 -0.003 -0.011 -0.004
Error : 0.002 0.002 0.002 0.001 0.001 0.002 0.001 0.002 0.002 0.001
Number : 23679 23679 23679 23679 23679 23679 23679 23679 23679 23679
Parameter: Y1.16 Y1.17 Y1.18 Y1.19 Y1.20 Y1.21 Y1.22 Y1.23 Y1.24 Y1.25
Old value: 0.006 0.007 -0.002 -0.002 -0.008 0.005 0.001 0.001 -0.003 0.007
Shift : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
New value: 0.006 0.007 -0.002 -0.002 -0.009 0.005 0.000 0.001 -0.003 0.007
Error : 0.001 0.001 0.001 0.001 0.002 0.002 0.002 0.002 0.002 0.001
Number : 23679 23679 23679 23679 23679 23679 23679 23679 23679 23679
Parameter: Y1.26 Y1.27 Y1.28 Y1.29 Y1.30 Y1.31 Y1.32 Y1.33 Y1.34 Y1.35
Old value: -0.008 -0.007 0.002 0.017 0.002 -0.001 -0.002 0.006 0.005 0.002
Shift : 0.000 0.000 0.000 -0.001 0.000 0.000 0.000 0.000 0.000 0.000
New value: -0.008 -0.007 0.002 0.016 0.002 -0.001 -0.002 0.006 0.005 0.002
Error : 0.001 0.001 0.001 0.001 0.001 0.002 0.002 0.002 0.002 0.001
Number : 23679 23679 23679 23679 23679 23679 23679 23679 23679 23679
Parameter: Y1.36 Y1.37 Y1.38 Y1.39 Y1.40 Y1.41 Y1.42 Y1.43 Y1.44 Y1.45
Old value: -0.014 -0.003 -0.006 -0.004 0.003 -0.008 0.003 0.004 -0.001 -0.008
Shift : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.000
New value: -0.015 -0.003 -0.006 -0.004 0.003 -0.007 0.003 0.004 0.000 -0.008
Error : 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001
Number : 23679 23679 23679 23679 23679 23679 23679 23679 23679 23679
Parameter: Y1.46 Y1.47 Y1.48
Old value: -0.004 -0.001 0.010
Shift : 0.000 0.000 0.000
New value: -0.004 -0.001 0.010
Error : 0.001 0.001 0.001
Number : 23679 23679 23679
===== Cycle 10 =====
Residual Sum( w Del**2) = 0.792E+05, restraint residual = 0.553E+10, total residual = 0.221E+06
Sum( w Del**2) / (m-n) = 3.358
2 eigenvalues filtered out, smallest = 0.269E-03, largest filtered = 0.212E-02 Damping factor = 0.000
23650 observations used from 6182 independent reflections
Whole reflections rejected (all observations):
2522 too weak
2762 outliers
B-factors normalised on point 10 in run 1
Mean and maximum shift/sd : 0.149 0.659 (parameter 23 V.1 )
=== Shifts for cycle 10
Run number 1
Parameter: B1.1 B1.2 B1.3 B1.4 B1.5 B1.6 B1.7 B1.8 B1.9 B1.10
Old value: -0.720 -0.646 -1.038 -0.588 -2.145 -1.271 -0.193 -0.915 -0.612 0.086
Shift : -0.050 -0.004 0.019 0.003 0.010 0.021 -0.002 0.019 0.024 -0.004
New value: -0.771 -0.650 -1.019 -0.585 -2.136 -1.250 -0.195 -0.896 -0.588 0.082
Error : 0.092 0.071 0.062 0.061 0.057 0.056 0.056 0.055 0.054 0.065
Number : 2700 5046 5853 5941 5972 5971 5999 5866 5867 5052
Parameter: B1.11 K1.1.1 K1.2.1 K1.3.1 K1.4.1 K1.5.1 K1.6.1 K1.7.1 K1.8.1 K1.9.1
Old value: -0.025 1.000 1.215 1.164 1.460 1.392 1.240 1.208 1.155 1.113
Shift : 0.008 0.000 0.002 0.005 0.002 0.004 0.005 0.000 0.004 0.003
New value: -0.017 1.000 1.218 1.169 1.462 1.396 1.245 1.209 1.159 1.116
Error : 0.079 0.008 0.012 0.009 0.014 0.012 0.010 0.009 0.009 0.008
Number : 2724 3891 6289 8244 8368 8472 8449 8490 8365 8251
Parameter: K1.10.1 K1.11.1 V.1 A0.1 A1.1 Y1.1 Y1.2 Y1.3 Y1.4 Y1.5
Old value: 1.128 1.079 0.016 0.000 16.994 -0.008 0.026 0.003 0.035 0.037
Shift : 0.002 0.002 0.000 0.000 -0.128 0.000 0.000 0.000 0.000 0.000
New value: 1.130 1.081 0.016 0.000 16.866 -0.008 0.026 0.003 0.034 0.037
Error : 0.010 0.009 0.000 0.000 0.712 0.002 0.002 0.002 0.001 0.001
Number : 6268 3935 13211 0 13211 23650 23650 23650 23650 23650
Parameter: Y1.6 Y1.7 Y1.8 Y1.9 Y1.10 Y1.11 Y1.12 Y1.13 Y1.14 Y1.15
Old value: 0.000 -0.002 0.003 0.028 -0.005 0.000 0.001 -0.003 -0.011 -0.004
Shift : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
New value: 0.000 -0.002 0.003 0.028 -0.005 0.001 0.002 -0.003 -0.011 -0.004
Error : 0.002 0.002 0.002 0.001 0.001 0.002 0.001 0.002 0.002 0.001
Number : 23650 23650 23650 23650 23650 23650 23650 23650 23650 23650
Parameter: Y1.16 Y1.17 Y1.18 Y1.19 Y1.20 Y1.21 Y1.22 Y1.23 Y1.24 Y1.25
Old value: 0.006 0.007 -0.002 -0.002 -0.009 0.005 0.000 0.001 -0.003 0.007
Shift : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
New value: 0.006 0.007 -0.002 -0.002 -0.009 0.005 0.000 0.001 -0.003 0.007
Error : 0.001 0.001 0.001 0.001 0.002 0.002 0.002 0.002 0.002 0.001
Number : 23650 23650 23650 23650 23650 23650 23650 23650 23650 23650
Parameter: Y1.26 Y1.27 Y1.28 Y1.29 Y1.30 Y1.31 Y1.32 Y1.33 Y1.34 Y1.35
Old value: -0.008 -0.007 0.002 0.016 0.002 -0.001 -0.002 0.006 0.005 0.002
Shift : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
New value: -0.008 -0.007 0.002 0.016 0.002 -0.001 -0.002 0.006 0.005 0.002
Error : 0.001 0.001 0.001 0.001 0.001 0.002 0.002 0.002 0.002 0.001
Number : 23650 23650 23650 23650 23650 23650 23650 23650 23650 23650
Parameter: Y1.36 Y1.37 Y1.38 Y1.39 Y1.40 Y1.41 Y1.42 Y1.43 Y1.44 Y1.45
Old value: -0.015 -0.003 -0.006 -0.004 0.003 -0.007 0.003 0.004 0.000 -0.008
Shift : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
New value: -0.014 -0.004 -0.006 -0.003 0.003 -0.007 0.003 0.004 0.000 -0.008
Error : 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001
Number : 23650 23650 23650 23650 23650 23650 23650 23650 23650 23650
Parameter: Y1.46 Y1.47 Y1.48
Old value: -0.004 -0.001 0.010
Shift : 0.000 0.000 0.000
New value: -0.004 -0.001 0.010
Error : 0.001 0.001 0.001
Number : 23650 23650 23650
********************************
********************************
WARNING WARNING WARNING
Scaling has not converged!!
Mean and maximum shift/sd : 0.149 0.659 on parameter V.1
********************************
********************************
Final scale factors
************************************************************************************************************************
Final scale factors:
====================
============ Run 1 =============
Relative B-factors:
1 2 3 4 5 6 7 8 9 10 11
B-smooth: -0.8 -0.7 -0.9 -0.8 -1.9 -1.2 -0.4 -0.8 -0.5 0.0 0.0
B-factor: -0.8 -0.7 -1.0 -0.6 -2.1 -1.2 -0.2 -0.9 -0.6 0.1 0.0
sd: 0.1 0.1 0.1 0.1 0.1 0.1 0.1 0.1 0.1 0.1 0.1
Position: 11.0 21.0 31.0 41.0 51.0 61.0 71.0 81.0 91.0 101.0 111.0
Scales -- smoothed, individual, (sd):
1 2 3 4 5 6 7 8
1.050 1.154 1.232 1.375 1.374 1.266 1.205 1.160
1.000 1.218 1.169 1.462 1.396 1.245 1.209 1.159
(0.008) (0.012) (0.009) (0.014) (0.012) (0.010) (0.009) (0.009)
Rotation 11.00 21.00 31.00 41.00 51.00 61.00 71.00 81.00
9 10 11
1.128 1.116 1.094
1.116 1.130 1.081
(0.008) (0.010) (0.009)
Rotation 91.00 101.00 111.00
Diffuse scattering correction (TAILS)
Half-width (A**-1): 0.016
Fraction at zero theta: 0.00000
Fraction slope: 16.86591
Fraction at maximum resolution: 1.31853
(resolution 1.788A )
Spherical harmonic expansion coefficients in SECONDARY beam frame
-0.008 0.026 0.003 0.034 0.037 0.000 -0.002 0.003 0.028 -0.005
0.001 0.002 -0.003 -0.011 -0.004 0.006 0.007 -0.002 -0.002 -0.009
0.005 0.000 0.001 -0.003 0.007 -0.008 -0.007 0.002 0.016 0.002
-0.001 -0.002 0.006 0.005 0.002 -0.014 -0.004 -0.006 -0.003 0.003
-0.007 0.003 0.004 0.000 -0.008 -0.004 -0.001 0.010
END PLOT: Picture number 1
================================================================================
================================================================================
================================================================================
------ Analysis Pass ------
================================================================================
================================================================================
================================================================================
Fully-recorded and summed partial reflections will be used in analysis
Summed partials will be checked for consistent MPART flags
sets with consistent MPART flags will be accepted
sets with inconsistent MPART flags will be tested on the total fraction
Summed partials must contain not more than 5 parts
Summed partials accepted if total fraction lies between 0.950 and 1.050
Partials with missing parts in the middle will be rejected
Outliers will be omitted from output file
Reduced indices hkl will be output (ie reduced to asymmetric unit as in input file)
Outliers with two observations will be kept
===== Refinement of SD correction parameters
Intensity bins: mid-bin intensity = 25517. number of bins 10 44
Run 1 has relatively few fulls, 517
>>> Pass 1 Initial residual: 2.05493
Option: UNIFORM SD parameters for fulls and partials are the same
Best residual 0.01617 after 102 cycles
>>> Pass 2 Initial residual: 0.03577
Option: INDIVIDUAL SD parameters are different for fulls and partials
Final optimisation of parameters for fulls only
Best residual 0.00600 after 100 cycles
===== Updated SDcorrection parameters:
Run Fulls Partials
1 1.7029 -2.2227 0.0298 1.7284 23.6650 0.0423
================================================
Normal probability analysis of anomalous differences
====== Anomalous differences ======
Number Slope Intercept
All data: 9186 0.837 0.073
Data within expected delta 0.90: 5804 0.671 0.046
================================================================================
================================================================================
================================================================================
------ Final Pass for statistics of merging ------
================================================================================
================================================================================
================================================================================
Intensity bins, WILSON mode, mid-bin intensity = 25517.
FORMATTED UNKNOWN file opened on unit 15
Logical name: ROGUES, Filename: /Users/pre/Projects/Gamma/Gamma_57_rogues.log
FORMATTED UNKNOWN file opened on unit 9
Logical name: ANOMPLOT, Filename: /Users/pre/Projects/Gamma/Gamma_57_anomplot.xmgr
FORMATTED UNKNOWN file opened on unit 8
Logical name: NORMPLOT, Filename: /Users/pre/Projects/Gamma/Gamma_57_normplot.xmgr
FORMATTED UNKNOWN file opened on unit 12
Logical name: ROGUEPLOT, Filename: /Users/pre/Projects/Gamma/Gamma_57_rogueplot.xmgr
******************************************************************************** ******************************************************************************** Statistics for all datasets FORMATTED UNKNOWN file opened on unit 10
Logical name: /Users/pre/Projects/Gamma/Gamma_57_correlplot.xmgr, Filename: /Users/pre/Projects/Gamma/Gamma_57_correlplot.xmgr
WRITTEN OUTPUT MTZ FILE
Logical Name: /Users/pre/Projects/Xtal/Temp/Gamma_57_1_mtz.tmp Filename: /Users/pre/Projects/Xtal/Temp/Gamma_57_1_mtz.tmp
* Title:
Scale Xe1
* Base dataset:
0 HKL_base
HKL_base
HKL_base
* Number of Datasets = 1
* Dataset ID, project/crystal/dataset names, cell dimensions, wavelength:
1 Gamma
Gamma
xe1a
34.1623 54.8181 68.0522 90.0000 90.0000 90.0000
1.54179
* Number of Columns = 9
* Number of Reflections = 12273
* Missing value set to NaN in input mtz file
* Column Labels :
H K L IMEAN SIGIMEAN I(+) SIGI(+) I(-) SIGI(-)
* Column Types :
H H H J Q K M K M
* Associated datasets :
0 0 0 1 1 1 1 1 1
* Cell Dimensions : (obsolete - refer to dataset cell dimensions above)
34.1623 54.8181 68.0522 90.0000 90.0000 90.0000
* Resolution Range :
0.00398 0.31244 ( 15.859 - 1.789 A )
* Sort Order :
0 0 0 0 0
* Space group = 'P212121' (number 19)
Number of observations read : 106750
Number of unique reflections read : 12362
Number of observations output : 12273
Number of outliers rejected : 16
Number of observations rejected on Emax limit : 0
Number of observations outside resolution limits : 0
Number of outliers rejected between I+ & I- : 6
(observations outside resolution limits are omitted from the output file)
Statistics below are accumulated from:- 11466 unique reflections, 44467 observations
(of which 511 are fully recorded, 43956 are summed partials, 0 are scaled partials)
this excludes 506 good observations measured once only
Maximum number of parts in a partially recorded reflection: 5
17 partial sets with too many parts
44 partial sets with gaps
2442 partial sets with total fraction too small
151 partial sets with total fraction too large
================================================================================
Analysis of applied scale factors (including input scale)
Mean scale factors analysed by Batch for each run and resolution
Rotation 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018
dmax
5.65 1.07 1.07 1.09 1.09 1.11 1.13 1.17 1.17 1.19 1.18 1.21 1.21 1.21 1.26 1.26 1.27 1.27 1.28
4.00 1.09 1.10 1.10 1.14 1.13 1.16 1.17 1.18 1.21 1.23 1.23 1.23 1.27 1.30 1.31 1.26 1.35 1.36
3.26 1.11 1.12 1.12 1.14 1.16 1.16 1.20 1.21 1.23 1.24 1.24 1.28 1.26 1.31 1.32 1.32 1.32 1.41
2.83 1.13 1.14 1.16 1.14 1.19 1.17 1.21 1.21 1.24 1.27 1.25 1.29 1.27 1.32 1.31 1.36 1.37 1.34
2.53 1.17 1.15 1.16 1.17 1.20 1.21 1.22 1.23 1.25 1.26 1.29 1.26 1.32 1.32 1.34 1.31 1.34 1.40
2.31 1.21 1.17 1.18 1.21 1.20 1.22 1.25 1.24 1.27 1.27 1.31 1.31 1.29 1.35 1.34 1.37 1.37 1.37
2.14 1.20 1.17 1.21 1.21 1.25 1.23 1.27 1.29 1.30 1.29 1.30 1.32 1.34 1.34 1.35 1.35 1.37 1.37
2.00 1.22 1.22 1.23 1.24 1.23 1.25 1.26 1.30 1.31 1.36 1.34 1.35 1.35 1.37 1.36 1.39 1.41 1.40
1.88 1.27 1.21 1.23 1.25 1.28 1.27 1.29 1.31 1.29 1.32 1.37 1.35 1.38 1.42 1.39 1.41 1.42 1.45
1.79 1.25 1.24 1.26 1.26 1.27 1.27 1.29 1.31 1.31 1.32 1.33 1.36 1.35 1.40 1.42 1.43 1.45 1.46
Overall 1.19 1.17 1.19 1.20 1.22 1.22 1.25 1.26 1.27 1.29 1.30 1.31 1.32 1.35 1.35 1.36 1.38 1.39
Rotation 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036
dmax
5.65 1.35 1.33 1.35 1.34 1.41 1.42 1.43 1.48 1.49 1.53 1.50 1.57 1.55 1.63 1.63 1.64 1.61 1.70
4.00 1.34 1.33 1.42 1.39 1.40 1.45 1.47 1.49 1.49 1.52 1.54 1.60 1.56 1.61 1.62 1.64 1.62 1.66
3.26 1.31 1.38 1.41 1.43 1.41 1.43 1.48 1.47 1.49 1.54 1.54 1.52 1.61 1.57 1.63 1.61 1.62 1.62
2.83 1.40 1.38 1.38 1.45 1.41 1.44 1.49 1.46 1.47 1.51 1.52 1.55 1.54 1.61 1.59 1.57 1.64 1.63
2.53 1.36 1.39 1.41 1.40 1.44 1.43 1.47 1.44 1.49 1.50 1.52 1.51 1.55 1.59 1.58 1.58 1.64 1.62
2.31 1.40 1.45 1.40 1.43 1.44 1.44 1.45 1.48 1.48 1.49 1.50 1.55 1.54 1.57 1.58 1.62 1.63 1.64
2.14 1.40 1.41 1.41 1.43 1.45 1.43 1.48 1.44 1.50 1.49 1.52 1.53 1.54 1.55 1.63 1.58 1.66 1.65
2.00 1.41 1.44 1.43 1.44 1.45 1.46 1.48 1.47 1.49 1.48 1.53 1.54 1.55 1.60 1.58 1.64 1.65 1.69
1.88 1.45 1.47 1.45 1.45 1.48 1.48 1.49 1.48 1.51 1.51 1.55 1.55 1.58 1.60 1.63 1.64 1.67 1.71
1.79 1.47 1.48 1.46 1.49 1.51 1.49 1.50 1.51 1.51 1.53 1.55 1.58 1.59 1.61 1.67 1.67 1.75 1.74
Overall 1.40 1.42 1.42 1.43 1.44 1.45 1.48 1.47 1.49 1.51 1.53 1.55 1.56 1.59 1.61 1.62 1.66 1.67
Rotation 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054
dmax
5.65 1.62 1.68 1.62 1.69 1.64 1.63 1.64 1.61 1.62 1.58 1.57 1.56 1.54 1.53 1.51 1.51 1.50 1.50
4.00 1.64 1.68 1.66 1.66 1.63 1.65 1.63 1.60 1.60 1.56 1.56 1.55 1.53 1.51 1.52 1.51 1.47 1.48
3.26 1.65 1.64 1.67 1.64 1.64 1.62 1.62 1.61 1.58 1.56 1.56 1.54 1.52 1.49 1.49 1.49 1.45 1.46
2.83 1.61 1.66 1.66 1.65 1.65 1.62 1.61 1.59 1.58 1.57 1.55 1.52 1.50 1.49 1.48 1.47 1.45 1.44
2.53 1.66 1.67 1.65 1.66 1.66 1.64 1.63 1.61 1.60 1.56 1.54 1.52 1.50 1.50 1.47 1.45 1.45 1.43
2.31 1.68 1.67 1.71 1.68 1.68 1.66 1.66 1.62 1.61 1.58 1.57 1.52 1.51 1.50 1.47 1.46 1.45 1.42
2.14 1.69 1.70 1.71 1.71 1.71 1.69 1.68 1.66 1.63 1.61 1.59 1.54 1.53 1.51 1.48 1.46 1.45 1.42
2.00 1.70 1.73 1.76 1.73 1.74 1.74 1.70 1.69 1.65 1.63 1.61 1.57 1.54 1.51 1.49 1.48 1.44 1.43
1.88 1.75 1.79 1.79 1.80 1.78 1.78 1.75 1.73 1.69 1.68 1.62 1.60 1.56 1.54 1.51 1.48 1.46 1.43
1.79 1.79 1.82 1.84 1.83 1.83 1.81 1.80 1.76 1.74 1.69 1.66 1.63 1.57 1.55 1.53 1.50 1.46 1.43
Overall 1.69 1.71 1.72 1.72 1.71 1.70 1.68 1.66 1.64 1.61 1.59 1.56 1.53 1.51 1.49 1.48 1.45 1.44
Rotation 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072
dmax
5.65 1.47 1.46 1.46 1.45 1.44 1.41 1.44 1.40 1.42 1.38 1.40 1.37 1.39 1.36 1.35 1.36 1.35 1.33
4.00 1.48 1.48 1.43 1.43 1.42 1.43 1.42 1.41 1.41 1.40 1.40 1.39 1.39 1.39 1.37 1.37 1.37 1.36
3.26 1.45 1.43 1.42 1.43 1.41 1.39 1.40 1.41 1.39 1.39 1.37 1.40 1.39 1.38 1.40 1.37 1.39 1.35
2.83 1.43 1.42 1.40 1.39 1.39 1.37 1.39 1.38 1.40 1.37 1.39 1.38 1.38 1.39 1.37 1.38 1.38 1.39
2.53 1.41 1.41 1.38 1.38 1.39 1.35 1.37 1.35 1.35 1.37 1.36 1.37 1.38 1.38 1.37 1.38 1.37 1.35
2.31 1.41 1.40 1.37 1.36 1.36 1.34 1.35 1.35 1.33 1.35 1.35 1.38 1.35 1.35 1.38 1.36 1.35 1.36
2.14 1.39 1.39 1.37 1.35 1.35 1.33 1.33 1.33 1.33 1.31 1.35 1.33 1.35 1.35 1.35 1.38 1.35 1.34
2.00 1.39 1.39 1.36 1.33 1.34 1.32 1.32 1.31 1.32 1.31 1.32 1.34 1.34 1.34 1.36 1.32 1.36 1.34
1.88 1.40 1.37 1.36 1.32 1.34 1.30 1.31 1.31 1.30 1.30 1.31 1.32 1.34 1.33 1.35 1.33 1.34 1.34
1.79 1.41 1.37 1.35 1.33 1.31 1.30 1.29 1.29 1.29 1.29 1.31 1.31 1.32 1.33 1.34 1.34 1.33 1.33
Overall 1.42 1.40 1.38 1.36 1.36 1.34 1.35 1.34 1.34 1.34 1.35 1.35 1.36 1.36 1.36 1.35 1.36 1.35
Rotation 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090
dmax
5.65 1.33 1.32 1.32 1.31 1.30 1.31 1.30 1.30 1.30 1.30 1.29 1.29 1.28 1.28 1.28 1.28 1.27 1.27
4.00 1.36 1.36 1.35 1.33 1.33 1.33 1.32 1.29 1.31 1.30 1.30 1.29 1.28 1.27 1.27 1.27 1.26 1.25
3.26 1.38 1.36 1.35 1.33 1.33 1.32 1.33 1.31 1.31 1.29 1.28 1.28 1.26 1.25 1.26 1.23 1.23 1.23
2.83 1.37 1.34 1.34 1.36 1.34 1.31 1.32 1.29 1.30 1.29 1.27 1.28 1.26 1.23 1.23 1.22 1.21 1.19
2.53 1.37 1.35 1.36 1.33 1.32 1.31 1.31 1.31 1.29 1.27 1.27 1.27 1.25 1.23 1.22 1.21 1.18 1.18
2.31 1.35 1.34 1.34 1.36 1.31 1.31 1.29 1.29 1.29 1.28 1.25 1.24 1.21 1.23 1.21 1.20 1.17 1.17
2.14 1.36 1.33 1.33 1.32 1.32 1.30 1.30 1.27 1.28 1.27 1.25 1.25 1.22 1.21 1.20 1.18 1.20 1.16
2.00 1.35 1.34 1.32 1.31 1.31 1.31 1.28 1.28 1.26 1.27 1.25 1.21 1.23 1.21 1.18 1.19 1.17 1.16
1.88 1.33 1.32 1.33 1.30 1.29 1.31 1.28 1.27 1.27 1.25 1.23 1.24 1.21 1.20 1.20 1.17 1.17 1.17
1.79 1.34 1.32 1.31 1.31 1.30 1.29 1.27 1.26 1.27 1.25 1.25 1.23 1.21 1.21 1.18 1.18 1.18 1.16
Overall 1.35 1.34 1.33 1.33 1.31 1.31 1.30 1.28 1.28 1.27 1.26 1.25 1.23 1.22 1.21 1.20 1.19 1.18
Rotation 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100
dmax
5.65 1.27 1.26 1.27 1.25 1.26 1.25 1.25 1.24 1.24 1.25
4.00 1.25 1.24 1.23 1.22 1.22 1.21 1.21 1.20 1.19 1.20
3.26 1.21 1.21 1.20 1.19 1.18 1.18 1.17 1.16 1.16 1.18
2.83 1.20 1.18 1.16 1.16 1.16 1.15 1.14 1.13 1.12 1.15
2.53 1.17 1.16 1.17 1.16 1.13 1.13 1.12 1.13 1.11 1.17
2.31 1.18 1.16 1.16 1.13 1.14 1.12 1.13 1.12 1.10 1.14
2.14 1.16 1.17 1.13 1.15 1.12 1.13 1.13 1.11 1.12 1.13
2.00 1.16 1.15 1.15 1.14 1.14 1.12 1.11 1.12 1.12 1.13
1.88 1.16 1.13 1.15 1.14 1.13 1.15 1.12 1.11 1.14 1.13
1.79 1.15 1.17 1.14 1.14 1.13 1.14 1.15 1.14 1.13 1.16
Overall 1.18 1.17 1.16 1.15 1.15 1.15 1.14 1.13 1.13 1.15
Analysis of TAILS correction (mean and range) by run and resolution
N dmax Run1 AllRun
1 5.65 1.028 1.028
2 4.00 1.029 1.029
3 3.26 1.021 1.021
4 2.83 1.013 1.013
5 2.53 1.008 1.008
6 2.31 1.005 1.005
7 2.14 1.003 1.003
8 2.00 1.002 1.002
9 1.88 1.002 1.002
10 1.79 1.001 1.001
Overall 1.008 1.008
Minimum 1.000 1.000
Maximum 1.094 1.094
Spherical harmonic absorption correction(SECONDARY or ABSORPTION) for run 1
Minimum and maximum values: 0.834 1.126
Average values by polar coordinates Phi & Theta
Theta 0.00 18.00 36.00 54.00 72.00 90.00 108.00 126.00 144.00 162.00 180.00
Phi
0.0 1.037 1.060 1.061 1.065 1.091 1.072 1.037
20.0 1.073 1.084 1.082 1.083 1.060
40.0 1.083 1.067 1.052
200.0 1.110 1.117 1.081 1.068 1.075
220.0 1.061 1.091 1.061 1.001 1.028 1.072 1.053
240.0 1.063 1.063 0.981 0.898 0.961 1.046 1.042
260.0 0.997 1.011 0.954 0.904 0.951 1.003 1.005
280.0 0.953 0.925 0.898 0.882 0.900 0.926 0.943
300.0 0.914 0.893 0.871 0.850 0.844 0.869 0.907
320.0 0.958 0.960 0.958 0.932 0.912 0.920 0.943
340.0 1.018 1.037 1.037 1.027 1.033 1.027 1.012
Scale factors by batch
Scale factors analysed by Batch for each run
============================================
Note that 0k below is calculated for the centre of each rotation range,
at theta = 0 (for the B-factor) and at the centre of the detector:
This will be inappropriate if the detector is not centred on the beam, and the scale varies across the detector
Mn(k) is average applied scale, including any input scale
0k is the scale calculated from this scaling run
Bfactor and mean scale Mn(k) for each rotation range
$TABLE:>> Scales v rotation range, xe1a :
$GRAPHS:Mn(k) & 0k (at theta = 0) v range:N:1,6,7:
:B v range:A:1,5:
:Number rejected v range:N:1,9: $$
N Run.Rot MidPhi Batch Bfactor Mn(k) 0k Number NumReject $$ $$
1 1.1 11.50 1001 -0.754 1.1903 1.0545 243 0
2 1.2 12.50 1002 -0.748 1.1742 1.0630 462 0
3 1.3 13.50 1003 -0.739 1.1929 1.0724 466 0
4 1.4 14.50 1004 -0.727 1.1990 1.0856 476 1
5 1.5 15.50 1005 -0.715 1.2183 1.0967 483 0
6 1.6 16.50 1006 -0.703 1.2240 1.1080 446 1
7 1.7 17.50 1007 -0.691 1.2469 1.1193 449 1
8 1.8 18.50 1008 -0.682 1.2581 1.1303 458 0
9 1.9 19.50 1009 -0.694 1.2715 1.1406 454 0
10 1.10 20.50 1010 -0.697 1.2874 1.1499 443 0
11 1.11 21.50 1011 -0.709 1.2992 1.1581 465 0
12 1.12 22.50 1012 -0.727 1.3088 1.1649 451 0
13 1.13 23.50 1013 -0.748 1.3170 1.1703 455 1
14 1.14 24.50 1014 -0.781 1.3483 1.1831 421 0
15 1.15 25.50 1015 -0.817 1.3533 1.1891 443 0
16 1.16 26.50 1016 -0.852 1.3558 1.1950 448 0
17 1.17 27.50 1017 -0.888 1.3793 1.2011 426 0
18 1.18 28.50 1018 -0.921 1.3930 1.2146 440 0
19 1.19 29.50 1019 -0.927 1.4000 1.2202 423 0
20 1.20 30.50 1020 -0.933 1.4157 1.2274 463 0
21 1.21 31.50 1021 -0.930 1.4178 1.2362 466 0
22 1.22 32.50 1022 -0.918 1.4342 1.2466 428 0
23 1.23 33.50 1023 -0.903 1.4450 1.2586 444 0
24 1.24 34.50 1024 -0.864 1.4505 1.2761 473 0
25 1.25 35.50 1025 -0.823 1.4767 1.2914 429 0
26 1.26 36.50 1026 -0.781 1.4720 1.3073 470 0
27 1.27 37.50 1027 -0.739 1.4933 1.3234 442 0
28 1.28 38.50 1028 -0.703 1.5065 1.3427 454 0
29 1.29 39.50 1029 -0.754 1.5278 1.3567 453 0
30 1.30 40.50 1030 -0.775 1.5473 1.3694 444 0
31 1.31 41.50 1031 -0.823 1.5598 1.3806 465 1
32 1.32 42.50 1032 -0.900 1.5900 1.3900 456 0
33 1.33 43.50 1033 -1.001 1.6125 1.3975 448 0
34 1.34 44.50 1034 -1.135 1.6184 1.3966 470 0
35 1.35 45.50 1035 -1.284 1.6571 1.3979 440 0
36 1.36 46.50 1036 -1.436 1.6659 1.3969 426 1
37 1.37 47.50 1037 -1.586 1.6927 1.3940 468 0
38 1.38 48.50 1038 -1.720 1.7133 1.3965 453 0
39 1.39 49.50 1039 -1.797 1.7194 1.3879 446 0
40 1.40 50.50 1040 -1.857 1.7191 1.3787 465 0
41 1.41 51.50 1041 -1.887 1.7051 1.3692 461 0
42 1.42 52.50 1042 -1.884 1.7007 1.3594 465 0
43 1.43 53.50 1043 -1.898 1.6841 1.3494 435 0
44 1.44 54.50 1044 -1.821 1.6582 1.3340 464 0
45 1.45 55.50 1045 -1.738 1.6379 1.3227 486 0
46 1.46 56.50 1046 -1.648 1.6081 1.3116 419 1
47 1.47 57.50 1047 -1.565 1.5903 1.3009 518 0
48 1.48 58.50 1048 -1.487 1.5553 1.2865 419 0
49 1.49 59.50 1049 -1.356 1.5344 1.2780 500 0
50 1.50 60.50 1050 -1.273 1.5117 1.2699 426 0
51 1.51 61.50 1051 -1.189 1.4935 1.2623 450 0
52 1.52 62.50 1052 -1.103 1.4772 1.2554 470 0
53 1.53 63.50 1053 -0.966 1.4541 1.2491 430 0
54 1.54 64.50 1054 -0.876 1.4352 1.2400 465 0
55 1.55 65.50 1055 -0.775 1.4154 1.2340 464 0
56 1.56 66.50 1056 -0.671 1.4018 1.2284 438 0
57 1.57 67.50 1057 -0.569 1.3807 1.2232 471 0
58 1.58 68.50 1058 -0.480 1.3633 1.2140 481 0
59 1.59 69.50 1059 -0.432 1.3604 1.2105 436 0
60 1.60 70.50 1060 -0.393 1.3418 1.2070 467 1
61 1.61 71.50 1061 -0.378 1.3465 1.2033 470 0
62 1.62 72.50 1062 -0.384 1.3430 1.1996 448 0
63 1.63 73.50 1063 -0.384 1.3405 1.1959 438 0
64 1.64 74.50 1064 -0.444 1.3382 1.1892 458 0
65 1.65 75.50 1065 -0.510 1.3491 1.1847 452 0
66 1.66 76.50 1066 -0.581 1.3495 1.1802 462 0
67 1.67 77.50 1067 -0.647 1.3552 1.1757 451 0
68 1.68 78.50 1068 -0.706 1.3557 1.1693 454 0
69 1.69 79.50 1069 -0.748 1.3610 1.1654 474 0
70 1.70 80.50 1070 -0.778 1.3537 1.1615 444 0
71 1.71 81.50 1071 -0.796 1.3567 1.1576 491 1
72 1.72 82.50 1072 -0.799 1.3488 1.1537 427 1
73 1.73 83.50 1073 -0.814 1.3544 1.1500 452 1
74 1.74 84.50 1074 -0.787 1.3375 1.1457 472 0
75 1.75 85.50 1075 -0.757 1.3347 1.1422 460 0
76 1.76 86.50 1076 -0.727 1.3252 1.1390 481 0
77 1.77 87.50 1077 -0.697 1.3134 1.1361 464 0
78 1.78 88.50 1078 -0.671 1.3067 1.1316 475 0
79 1.79 89.50 1079 -0.608 1.2968 1.1299 464 0
80 1.80 90.50 1080 -0.569 1.2839 1.1284 447 0
81 1.81 91.50 1081 -0.528 1.2836 1.1272 484 0
82 1.82 92.50 1082 -0.480 1.2704 1.1263 452 0
83 1.83 93.50 1083 -0.408 1.2588 1.1257 452 0
84 1.84 94.50 1084 -0.352 1.2515 1.1236 462 0
85 1.85 95.50 1085 -0.286 1.2348 1.1228 468 1
86 1.86 96.50 1086 -0.221 1.2238 1.1221 485 0
87 1.87 97.50 1087 -0.155 1.2130 1.1212 459 0
88 1.88 98.50 1088 -0.098 1.2017 1.1192 452 0
89 1.89 99.50 1089 -0.048 1.1916 1.1183 492 0
90 1.90 100.50 1090 -0.015 1.1822 1.1171 455 1
91 1.91 101.50 1091 0.012 1.1781 1.1156 456 1
92 1.92 102.50 1092 0.024 1.1715 1.1137 458 0
93 1.93 103.50 1093 0.054 1.1626 1.1117 454 1
94 1.94 104.50 1094 0.048 1.1548 1.1094 467 0
95 1.95 105.50 1095 0.036 1.1479 1.1069 495 1
96 1.96 106.50 1096 0.030 1.1474 1.1044 457 0
97 1.97 107.50 1097 0.018 1.1411 1.1020 461 0
98 1.98 108.50 1098 0.012 1.1339 1.0990 463 0
99 1.99 109.50 1099 0.000 1.1338 1.0968 459 0
100 1.100 110.50 1100 -0.003 1.1483 1.0948 239 0
$$
">For inline graphs use a Java browser
Total -0.765 1.3814 1.2089 45274 16
Bfactor Mn(k) 0k Number NumReject
Agreement by batch
Agreement between batches
-------------------------
RMS scatters are shown as SIGMA and SIGM0 for differences
from Mn(I+),Mn(I-) and Mn(Imean) respectively.
Rmerge in this table is the difference from Mn(Imean),
but in later tables Rmerge is the difference from Mn(I+),Mn(I-).
NFR,NPR count those (mixed & unmixed sets) included in SIGMA
NR those in SIGM0 and Rmerge
(mixed & unmixed FULLY/PARTIAL SETS)
NBREJ number of reflections rejected for bad agreement
NBRJM number of reflections rejected for M .gt. 1
(neither valid fully nor partial)
$TABLE : Analysis against all Batches for all runs , xe1a :
$GRAPHS :Rmerge v Batch for all runs :N:1,9: :Imean & RMS Scatter:N:1,3,4,7: :Imean/RMS scatter:N:1,8:
:Number of rejections v Batch:N:1,11,12: $$
N_batch Batch_number Mn(Imean) Scatter_from_I+/-
Number_of_fulls Number_of_partials Scatter_from_Imean Imean/Scatter_from_Imean Rmerge
Number_in_Rmerge Number_rejected Number_invalid Fraction_rejected $$
N BATCH Mn(Imean) SIGMA NFR NPR SIGM0 Imean/SIGM0 Rmerge NR NBREJ NBRJM FracRejtd
$$
1 1001 25972.9 2359.3 9 211 2343.2 11.08 0.055 241 0 0 0.000
2 1002 22528.3 2168.4 9 396 2169.9 10.38 0.060 459 0 0 0.000
3 1003 24023.2 1717.3 4 403 2371.6 10.13 0.055 464 0 0 0.000
4 1004 26208.7 2393.4 6 402 2557.8 10.25 0.055 470 1 0 0.002
5 1005 25988.3 1788.9 3 421 2260.4 11.50 0.053 477 0 0 0.000
6 1006 26961.5 2189.6 5 386 2589.8 10.41 0.051 440 1 0 0.002
7 1007 29159.6 2082.3 4 382 2402.9 12.14 0.045 442 1 0 0.002
8 1008 27236.1 1837.7 4 387 2293.8 11.87 0.047 451 0 0 0.000
9 1009 22930.0 1597.6 3 375 2086.0 10.99 0.051 448 0 0 0.000
10 1010 24978.5 1480.8 6 369 2361.9 10.58 0.052 437 0 0 0.000
11 1011 32161.8 2154.4 5 395 2665.9 12.06 0.048 463 0 0 0.000
12 1012 27459.3 1983.3 5 372 2434.4 11.28 0.047 437 0 0 0.000
13 1013 26812.2 2063.0 6 376 2776.8 9.66 0.056 445 1 0 0.002
14 1014 27985.1 1904.6 9 345 2812.1 9.95 0.051 414 0 0 0.000
15 1015 26471.3 1730.3 1 380 2826.8 9.36 0.052 432 0 0 0.000
16 1016 27653.5 2423.6 3 370 3013.4 9.18 0.051 440 0 0 0.000
17 1017 26198.4 1756.6 5 360 2154.0 12.16 0.047 411 0 0 0.000
18 1018 27189.6 1811.5 4 373 3099.3 8.77 0.054 432 0 0 0.000
19 1019 22449.0 1584.9 4 348 2485.5 9.03 0.054 407 0 0 0.000
20 1020 25826.9 1828.2 5 397 2845.6 9.08 0.056 455 0 0 0.000
21 1021 30133.8 1901.3 5 383 3142.8 9.59 0.047 438 0 0 0.000
22 1022 26427.4 1176.2 6 353 2657.4 9.94 0.054 410 0 0 0.000
23 1023 29042.6 2333.8 4 376 2908.9 9.98 0.052 423 0 0 0.000
24 1024 31696.0 1627.1 6 383 2130.3 14.88 0.039 445 0 0 0.000
25 1025 25839.0 1824.3 2 371 2623.3 9.85 0.053 415 0 0 0.000
26 1026 27158.8 1778.1 4 377 2665.3 10.19 0.052 448 0 0 0.000
27 1027 25464.5 1494.3 8 365 2202.8 11.56 0.048 426 0 0 0.000
28 1028 27620.5 2430.8 1 386 2916.4 9.47 0.049 435 0 0 0.000
29 1029 23025.9 1457.6 8 369 2113.8 10.89 0.054 441 0 0 0.000
30 1030 29471.5 2049.8 3 361 3159.1 9.33 0.053 422 0 0 0.000
31 1031 25442.4 1697.1 5 387 2831.5 8.99 0.057 446 1 0 0.002
32 1032 29983.2 2371.4 7 378 3755.8 7.98 0.056 440 0 0 0.000
33 1033 22321.1 1710.5 5 358 2324.7 9.60 0.063 428 0 0 0.000
34 1034 32160.3 2805.1 4 388 3456.6 9.30 0.053 457 0 0 0.000
35 1035 26675.4 1983.9 1 368 3221.7 8.28 0.061 426 0 0 0.000
36 1036 26438.9 2020.1 4 369 2970.8 8.90 0.059 416 1 0 0.002
37 1037 28635.8 1929.8 2 393 2574.1 11.12 0.051 459 0 0 0.000
38 1038 24695.0 1787.9 3 391 2419.0 10.21 0.059 443 0 0 0.000
39 1039 29279.1 1795.3 5 382 2670.8 10.96 0.051 435 0 0 0.000
40 1040 25336.0 1730.2 3 401 2555.6 9.91 0.058 452 0 0 0.000
41 1041 27913.7 2437.4 2 395 2959.0 9.43 0.058 446 0 0 0.000
42 1042 25867.9 2554.1 2 403 3661.9 7.06 0.063 458 0 0 0.000
43 1043 27405.8 2382.7 4 374 3256.6 8.42 0.057 423 0 0 0.000
44 1044 25968.5 2137.8 2 417 2932.2 8.86 0.061 459 0 0 0.000
45 1045 26130.1 2155.8 6 415 2528.0 10.34 0.050 475 0 0 0.000
46 1046 26534.1 1648.5 5 358 2723.5 9.74 0.057 411 1 0 0.002
47 1047 21724.3 1854.9 1 456 2431.4 8.94 0.063 509 0 0 0.000
48 1048 29647.0 2108.8 5 369 3046.9 9.73 0.052 411 0 0 0.000
49 1049 21188.0 4516.2 3 437 4448.5 4.76 0.062 494 0 0 0.000
50 1050 25137.2 1910.5 6 371 2415.1 10.41 0.053 417 0 0 0.000
51 1051 27056.4 1954.6 6 398 2428.3 11.14 0.055 443 0 0 0.000
52 1052 26153.3 1799.8 4 434 2765.5 9.46 0.054 465 0 0 0.000
53 1053 25953.7 1570.8 7 377 2361.9 10.99 0.049 422 0 0 0.000
54 1054 25956.3 2171.7 8 408 2311.3 11.23 0.052 458 0 0 0.000
55 1055 26077.4 2084.9 9 425 2457.1 10.61 0.053 459 0 0 0.000
56 1056 23527.3 1667.4 8 382 1935.3 12.16 0.053 427 0 0 0.000
57 1057 25430.0 5192.8 1 437 5276.5 4.82 0.059 467 0 0 0.000
58 1058 24714.4 2865.8 4 445 2939.4 8.41 0.051 475 0 0 0.000
59 1059 28013.2 1592.2 8 389 2256.9 12.41 0.047 426 0 0 0.000
60 1060 26467.5 2142.6 1 435 2839.9 9.32 0.052 462 1 0 0.002
61 1061 23537.5 1693.2 7 427 2422.0 9.72 0.054 460 0 0 0.000
62 1062 29577.1 2013.6 3 412 2723.8 10.86 0.048 441 0 0 0.000
63 1063 27330.8 2098.3 7 406 2771.0 9.86 0.051 431 0 0 0.000
64 1064 22354.2 2218.6 3 422 2318.9 9.64 0.052 453 0 0 0.000
65 1065 26003.9 1528.8 5 424 2074.8 12.53 0.047 444 0 0 0.000
66 1066 25874.5 2711.5 5 423 3509.3 7.37 0.058 450 0 0 0.000
67 1067 26595.2 2013.3 6 422 2391.4 11.12 0.047 446 0 0 0.000
68 1068 23440.0 1920.8 4 420 2425.2 9.67 0.053 444 0 0 0.000
69 1069 28197.4 1727.4 6 441 2259.2 12.48 0.045 465 0 0 0.000
70 1070 26902.3 1922.6 5 416 2356.9 11.41 0.046 436 0 0 0.000
71 1071 22035.3 1484.3 9 449 1769.9 12.45 0.048 479 1 0 0.002
72 1072 25254.2 1428.6 6 403 2130.5 11.85 0.048 420 1 0 0.002
73 1073 25873.2 1797.1 6 429 2553.1 10.13 0.046 448 1 0 0.002
74 1074 24178.2 1461.1 8 443 2035.9 11.88 0.047 462 0 0 0.000
75 1075 22207.1 1519.0 6 422 1869.5 11.88 0.049 456 0 0 0.000
76 1076 25214.6 1350.9 9 446 2300.9 10.96 0.050 477 0 0 0.000
77 1077 25870.9 1359.9 8 433 2390.5 10.82 0.048 459 0 0 0.000
78 1078 23698.6 1264.9 3 449 2316.4 10.23 0.056 470 0 0 0.000
79 1079 21699.9 1263.5 9 439 2339.1 9.28 0.059 463 0 0 0.000
80 1080 25539.7 1937.5 6 420 2845.1 8.98 0.060 447 0 0 0.000
81 1081 26094.7 2034.1 10 458 2525.0 10.33 0.053 484 0 0 0.000
82 1082 20499.0 1387.4 6 425 2378.9 8.62 0.062 451 0 0 0.000
83 1083 24710.2 1734.9 5 429 2302.7 10.73 0.053 450 0 0 0.000
84 1084 25024.0 1628.1 8 437 2331.1 10.74 0.054 460 0 0 0.000
85 1085 26282.2 2298.7 5 443 3116.5 8.43 0.056 467 1 0 0.002
86 1086 23989.5 1437.8 6 460 2133.0 11.25 0.052 484 0 0 0.000
87 1087 21124.4 1475.6 4 435 2013.5 10.49 0.057 458 0 0 0.000
88 1088 25710.0 1563.8 5 436 2715.9 9.47 0.055 451 0 0 0.000
89 1089 24110.1 1598.6 4 466 2633.3 9.16 0.059 489 0 0 0.000
90 1090 23290.0 1612.0 3 437 2219.6 10.49 0.050 455 1 0 0.002
91 1091 24733.7 1531.0 5 438 2509.0 9.86 0.055 452 1 0 0.002
92 1092 25608.1 1560.1 4 439 2347.4 10.91 0.050 457 0 0 0.000
93 1093 25408.2 1691.2 4 437 2526.2 10.06 0.053 453 1 0 0.002
94 1094 19315.1 1472.5 6 446 2387.1 8.09 0.066 466 0 0 0.000
95 1095 27950.1 2361.5 7 466 3274.9 8.53 0.056 493 1 0 0.002
96 1096 25612.7 1446.0 3 436 2628.7 9.74 0.054 454 0 0 0.000
97 1097 22236.0 1504.1 5 438 2790.0 7.97 0.061 457 0 0 0.000
98 1098 22539.7 1394.1 8 443 2291.9 9.83 0.057 463 0 0 0.000
99 1099 24403.1 1995.8 2 441 2761.6 8.84 0.057 456 0 0 0.000
100 1100 26675.6 2590.6 5 229 3645.9 7.32 0.060 239 0 0 0.000
$$
For inline graphs use a Java browser
Overall 25726.2 2001.4 504 40297 2678.7 9.60 0.053 44467 16 0 0.000
Mn(Imean) SIGMA NFR NPR SIGM0 Imean/SIGM0 Rmerge NR NBREJ NBRJM FracRejtd
================================================================================
Rcum :- R-merge up to this range,
Ranom :- Sum |Mn(I+) - Mn(I-)| / Sum (Mn(I+) + Mn(I-))
Rfull :- R-merge for fulls only,
Nref :- number of independent hkl's
SIGMA :- rms scatter of observations
sd :- average standard deviation derived from experimental SDs, after
:- application of SDFAC SDADD
FRCBIAS :- Mean( Mn(If) - Ip )/Mean( Mn(I) )
for Nbias mixed sets only (If is a full if present, else the partial with the smallest number of parts)
Agreement by resolution
By 4SINTH/LASQ bins (all statistics use Mn(I+),Mn(I-)etc)
______________________________________________________________
$TABLE: Analysis against resolution , xe1a :
$GRAPHS: I/sigma, Mean Mn(I)/sd(Mn(I)):N:2,11,13:
: Rmerge v Resolution:N:2,4,5,7:
: Average I,sd and Sigma :A:2,9,10,12: : Fractional bias :A:2,17: $$
N 1/resol^2 Dmin(A) Rmrg Rfull Rcum Ranom Nanom Av_I SIGMA I/sigma sd Mn(I/sd) Nmeas Nref Ncent FRCBIAS Nbias $$
N 1/d^2 Dmin(A) Rmrg Rfull Rcum Ranom Nanom Av_I SIGMA I/sigma sd Mn(I/sd) Nmeas Nref Ncent FRCBIAS Nbias
$$
1 0.0313 5.65 0.027 - 0.027 0.050 255 59719 4632 12.9 2182 41.6 1302 369 120 -0.005 288
2 0.0625 4.00 0.019 0.036 0.021 0.028 549 116500 3772 30.9 5086 40.1 2584 687 159 0.009 590
3 0.0938 3.26 0.028 0.040 0.024 0.030 744 83538 4086 20.4 4288 33.2 3382 868 159 0.014 862
4 0.1251 2.83 0.028 0.050 0.025 0.040 892 36672 1769 20.7 2395 24.8 3939 995 158 0.029 961
5 0.1564 2.53 0.037 0.021 0.026 0.049 1025 20777 1161 17.9 1720 19.3 4399 1110 159 0.020 1084
6 0.1876 2.31 0.051 - 0.028 0.058 1138 13391 1021 13.1 1399 15.6 4796 1196 148 0.020 1299
7 0.2189 2.14 0.074 - 0.030 0.071 1227 9475 1174 8.1 1223 12.8 5061 1277 154 0.045 1349
8 0.2502 2.00 0.101 - 0.032 0.084 1313 6849 994 6.9 1142 10.0 5225 1325 142 0.026 1492
9 0.2814 1.88 0.151 - 0.035 0.122 1367 4159 916 4.5 981 7.2 5252 1332 127 0.014 1435
10 0.3127 1.79 0.241 - 0.037 0.177 1263 2105 713 3.0 814 4.5 4861 1237 105 -0.018 1318
$$
For inline graphs use a Java browser
Overall: 0.037 0.039 0.037 0.043 9773 26401 2001 13.2 1850 17.0 40801 10396 1431 0.016 10678
Rmrg Rfull Rcum Ranom Nanom Av_I SIGMA I/sigma sd Mn(I/sd) Nmeas Nref Ncent FRCBIAS Nbias
Agreement by intensity
BY INTENSITY ranges (all statistics use Mn(I+),Mn(I-)etc)
______________________________________________________________
$TABLE: Analysis against intensity, xe1a :
$GRAPHS:Rmerge v Intensity :N:1,2,3,4:
$$
Imax Rmrg Rfull Ranom Nanom Av_I SIGMA I/Sigma sd Nmeas Nref Ncent FRCBIAS Nbias Abs.BIAS
$$ $$
2801. 0.327 - 0.240 2785 1248. 546.2 2.3 750.4 11528 2981 470 0.009 3170 10.9
5809. 0.131 0.131 0.121 1592 4156. 733.1 5.7 917.7 6419 1631 174 0.025 1667 106.2
9058. 0.088 - 0.092 1055 7338. 881.5 8.3 1066.6 4327 1088 121 0.047 1213 339.4
12590. 0.067 0.000 0.076 798 10781. 1021.4 10.6 1236.2 3190 797 77 0.044 819 461.7
16459. 0.056 - 0.065 557 14534. 1146.7 12.7 1436.0 2265 566 60 0.020 622 293.5
20736. 0.049 - 0.056 449 18537. 1279.2 14.5 1622.7 1843 476 60 0.034 482 628.1
25517. 0.041 0.043 0.056 362 23046. 1317.5 17.5 1760.4 1513 375 43 0.028 375 642.0
30937. 0.038 0.025 0.052 306 28255. 1521.5 18.6 2013.6 1331 330 46 0.011 340 297.9
37195. 0.034 - 0.042 267 34243. 1537.6 22.3 2214.0 1132 287 40 0.032 308 1114.4
44596. 0.030 - 0.044 249 40693. 1682.9 24.2 2512.9 1069 268 33 0.009 288 366.2
53654. 0.026 0.053 0.042 240 48916. 1659.2 29.5 2844.9 1084 269 45 0.017 232 819.2
65331. 0.027 0.015 0.040 190 59591. 2173.1 27.4 3292.3 831 212 39 0.037 190 2202.9
81790. 0.026 - 0.037 202 72908. 2757.4 26.4 3812.3 919 235 38 0.012 214 873.3
109927. 0.024 0.034 0.035 218 95925. 3154.0 30.4 4686.9 1011 261 49 -0.003 243 -254.6
625375. 0.021 0.044 0.024 503 205917. 6810.7 30.2 9200.9 2339 620 136 0.010 515 2091.2
$$
For inline graphs use a Java browser
Overall 0.037 0.039 0.043 9773 26401. 2001.4 13.2 1849.5 40801 10396 1431 0.016 10678 382.8
Rmrg Rfull Ranom Nanom Av_I SIGMA I/Sigma sd Nmeas Nref Ncent FRCBIAS Nbias Abs.BIAS
Completeness & multiplicity
Completeness and multiplicity, including reflections measured only once
=======================================================================
%poss is completeness in the shell, Cm%poss in cumulative to that resolution
The anomalous completeness values (AnomCmpl) are the percentage of possible anomalous differences measured
AnomFrc is the % of measured acentric reflections for which an anomalous difference has been measured
Rmeas: redundancy-independent (multiplicity-weighted) Rmerge or R(r.i.m.) (Rmeas is relative to I+ or I-, RmeasO is relative to overall mean)
PCV: pooled coefficient of variation (PCV is relative to I+ or I-, PCV0 is relative to overall mean)
PCV is a multiplicity-weighted RMS Rmerge
Rpim: precision-indicating (multiplicity-weighted) Rmerge (Rpim is relative to I+ or I-, RpimO is relative to overall mean)
See:- "Improved R-factors for diffraction data analysis in macromolecular crystallography"
Kay Diederichs & P. Andrew Karplus, Nature Structural Biology, 4, 269-275 (1997)
"On the use of the merging R factor as a qualityindicator for X-ray data"
Manfred Weiss & Rolf Hilgenfeld, J.Appl.Cryst. 30, 203-205 (1997)
"Global Indicators of X-ray data quality"
Manfred Weiss, J.Appl.Cryst. 34, 130-135 (2001)
$TABLE: Completeness, multiplicity, Rmeas v. resolution, xe1a :
$GRAPHS:Completeness v Resolution :N:2,7,8,10,11:
:Multiplicity v Resolution :N:2,9,12:
:Rpim (precision R) v Resolution :N:2,16,17:
:Rmeas, Rsym & PCV v Resolution :N:2,13,14,15,18,19: $$
N 1/resol^2 Dmin Nmeas Nref Ncent %poss C%poss Mlplct AnoCmp AnoFrc AnoMlt Rmeas Rmeas0 (Rsym) Rpim RpimO PCV PCV0
$$ $$
1 0.031 5.65 1418 433 158 94.1 94.1 3.3 90.7 92.4 2.1 0.037 0.059 0.027 0.024 0.031 0.039 0.066
2 0.063 4.00 2781 765 186 99.4 97.5 3.6 94.7 94.7 2.1 0.026 0.037 0.019 0.017 0.018 0.027 0.040
3 0.094 3.26 3643 968 190 99.8 98.5 3.8 95.6 95.6 2.1 0.037 0.045 0.028 0.025 0.022 0.039 0.049
4 0.125 2.83 4253 1115 185 99.5 98.9 3.8 95.7 95.7 2.1 0.037 0.054 0.028 0.024 0.027 0.039 0.060
5 0.156 2.53 4795 1266 188 99.2 99.0 3.8 94.6 94.8 2.1 0.049 0.067 0.037 0.032 0.033 0.053 0.075
6 0.188 2.31 5244 1375 180 99.1 99.0 3.8 94.7 95.1 2.1 0.068 0.085 0.051 0.044 0.042 0.072 0.096
7 0.219 2.14 5568 1472 183 98.8 99.0 3.8 94.4 95.0 2.1 0.099 0.113 0.074 0.065 0.057 0.105 0.129
8 0.250 2.00 5864 1576 178 97.7 98.7 3.7 92.3 93.7 2.0 0.134 0.141 0.101 0.088 0.071 0.144 0.164
9 0.281 1.88 6037 1670 176 97.1 98.5 3.6 89.3 91.1 2.0 0.200 0.209 0.151 0.131 0.106 0.214 0.238
10 0.313 1.79 5671 1633 153 91.8 97.5 3.5 78.9 83.6 2.0 0.321 0.322 0.241 0.210 0.162 0.340 0.360
$$
For inline graphs use a Java browser
Overall 45274 12273 1777 97.5 97.5 3.7 91.3 92.7 2.1 0.049 0.062 0.037 0.032 0.031 0.052 0.069
Nmeas Nref Ncent %poss C%poss Mlplct AnoCmp AnoFrc AnoMlt Rmeas Rmeas0 (Rsym) Rpim RpimO PCV PCV0
Correlation coefficients for anomalous differences & Imean between random subsets within dataset
===============================================================================================
The RMS Correlation Ratio (RCR) is calculated from a scatter plot of pairs of DeltaI(anom) from the two subsets
by comparing the RMS value (excluding extremes) projected on the line with slope = 1 ("correlation") with the
RMS value perpendicular to this ("error"). This ratio will be > 1 if there is an anomalous signal
$TABLE: Correlations within dataset, xe1a :
$GRAPHS: Anom & Imean CCs v resolution - :A:2,4,6,12:
:RMS correlation ratio:A:2,8,10:$$
N 1/resol^2 dmax CC_anom N_anom CC_cen N_cen RCR_anom N_anom RCR_cen N_cen CC_Imean N_Imean $$
$$
1 0.0313 5.65 0.690 203 -0.968 6 2.921 202 0.173 6 0.999 275
2 0.0625 4.00 0.624 430 -0.743 3 2.013 429 0.755 3 0.999 584
3 0.0938 3.26 0.235 583 - 0 1.405 577 - 0 0.998 769
4 0.1251 2.83 0.582 698 - 0 2.169 692 - 0 0.998 888
5 0.1564 2.53 0.580 785 - 0 2.064 780 - 0 0.997 988
6 0.1876 2.31 0.478 869 - 0 1.682 867 - 0 0.994 1056
7 0.2189 2.14 0.080 915 - 0 1.317 907 - 0 0.988 1119
8 0.2502 2.00 0.078 925 - 0 1.078 920 - 0 0.983 1168
9 0.2814 1.88 -0.033 920 - 0 0.984 914 - 0 0.961 1174
10 0.3127 1.79 -0.116 849 - 0 0.902 845 - 0 0.902 1092
$$
Overall 0.456 7177 -0.945 9 1.761 7133 0.216 9 0.999 9113
For inline graphs use a Java browser
Axial reflections
$TABLE: Axial reflections, axis h, xe1a :
$GRAPHS: I/sigI vs. h:0| 6x0| 49.57:1,4:
: I vs. h:0| 6x0| 111526.88:1,2:$$
h I sigI I/sigI $$ $$
3 77. 57. 1.334
4 29359. 651. 45.065
5 -188. 89. -2.121
6 101388. 2343. 43.278
$$
For inline graphs use a Java browser
$TABLE: Axial reflections, axis k, xe1a :
$GRAPHS: I/sigI vs. k:0| 30x0| 33.55:1,4:
: I vs. k:0| 30x0| 296813.22:1,2:$$
k I sigI I/sigI $$ $$
4 26413. 866. 30.496
5 15. 144. 0.105
6 17725. 845. 20.977
7 -287. 193. -1.486
8 19712. 956. 20.619
9 185. 263. 0.704
10 4549. 464. 9.797
11 237. 323. 0.735
12 269830. 12511. 21.567
13 259. 403. 0.643
14 34669. 2084. 16.638
15 295. 647. 0.456
16 33203. 2164. 15.346
17 327. 672. 0.486
18 64445. 4096. 15.732
19 727. 720. 1.009
20 3537. 833. 4.246
21 -402. 649. -0.619
22 2782. 798. 3.486
23 1255. 732. 1.716
24 57189. 4300. 13.300
25 861. 705. 1.221
26 55293. 4482. 12.336
28 7318. 1157. 6.325
29 224. 576. 0.389
30 11558. 1527. 7.568
$$
For inline graphs use a Java browser
$TABLE: Axial reflections, axis l, xe1a :
$GRAPHS: I/sigI vs. l:0| 37x0| 42.15:1,4:
: I vs. l:0| 37x0| 359280.31:1,2:$$
l I sigI I/sigI $$ $$
5 28. 133. 0.213
6 12236. 564. 21.704
7 53. 133. 0.395
8 6202. 313. 19.834
9 138. 154. 0.898
10 295808. 7860. 37.635
11 253. 179. 1.411
12 326512. 9556. 34.168
13 311. 252. 1.231
14 326618. 8523. 38.322
15 -7. 280. -0.025
16 11665. 666. 17.528
17 154. 387. 0.397
18 161425. 6032. 26.764
19 668. 708. 0.944
20 96284. 4125. 23.342
21 -269. 691. -0.389
22 14101. 1374. 10.260
23 -46. 627. -0.074
24 15758. 1520. 10.367
25 613. 733. 0.836
26 24031. 1132. 21.225
27 -749. 750. -0.998
28 84513. 6018. 14.043
29 -172. 860. -0.200
30 158143. 11220. 14.094
31 74. 839. 0.088
32 3725. 1111. 3.354
33 758. 920. 0.823
34 1952. 959. 2.036
35 427. 822. 0.519
36 1278. 662. 1.932
37 -914. 647. -1.413
$$
For inline graphs use a Java browser
Analysis of standard deviations
ANALYSIS OF STANDARD DEVIATIONS
===============================
This plots the distribution of the number of observations
with Chi = (Ihl - Mn(Iothers) )/sqrt[sd(Ihl)**2 + sd(Mn(I))**2] in ranges from -5 to +5 .
If the SD is a true estimate of the error, this distribution should have Mean=0.0 and Sigma=1.0
for all ranges of intensity.
The analysis is repeated for ranges of increasing Imean. The Mean is expected to increase with Imean
since the latter is a weighted mean and sd(Ihl) & Ihl are correlated.
If the Sigma increases with Imean, increase the value of SdAdd.
In the table, Cmin, Cmax & Cmean are respectively the minimum, maximum and mean
of the applied SD correction, ie SDcorrected/SDoriginal
Current values of SD corrections are:-SdFac * Sqrt[sd(I)**2 + SdB LP I + (SdAdd I)**2]
Fulls Partials
Run SdFac SdB SdAdd SdFac SdB SdAdd
1 1.70293 -2.22273 0.02981 1.72838 23.66496 0.04228
$TABLE: Run 1, standard deviation v. Intensity, xe1a :
$GRAPHS: Sigma(scatter/SD) Run 1:N:11,7,14: : Mean(scatter/SD) Run 1:A:11,6,13: : MeanCorrection Run 1:N:11,10,17: $$
Range Imin Imax Irms Number MeanFull SigmaFull MinCorFull MaxCorFull MeanCorFull Irms
Number MeanPart SigmaPartial MinCorPartial MaxCorPartial MeanCorPartial $$
Fully_recordeds Partially_recordeds
Range Imin Imax Irms N Mean Sigma Cmin Cmax Cmean Irms N Mean Sigma Cmin Cmax Cmean
$$
1 -1305 2801 1409 108 -0.21 0.95 1.67 1.72 1.69 1595 11420 0.00 0.93 1.51 3.07 1.93
2 2801 5809 4015 70 -0.22 1.12 1.69 1.85 1.72 4335 6349 0.00 1.08 1.86 3.91 2.32
3 5809 9058 7335 46 -0.20 1.03 1.74 2.17 1.83 7481 4281 0.00 1.14 1.99 4.42 2.71
4 9058 12590 10392 36 -0.24 1.02 1.80 2.52 1.97 10916 3154 0.00 1.17 2.14 4.86 3.08
5 12590 16459 14240 41 -0.45 0.92 1.90 3.42 2.27 14665 2224 0.01 1.07 2.32 8.26 3.45
6 16459 20736 18759 30 -0.29 0.96 1.86 3.25 2.34 18651 1813 0.01 1.10 2.65 5.82 3.79
7 20736 25517 23120 16 0.28 1.06 2.09 3.06 2.41 23166 1497 0.00 1.04 2.80 6.24 4.22
8 25517 30937 27341 21 -0.20 1.00 2.17 4.34 2.67 28404 1310 0.01 1.01 3.09 6.57 4.57
9 30937 37195 35794 17 0.00 0.81 2.28 3.32 2.75 34338 1115 0.00 0.98 3.17 6.62 4.87
10 37195 44596 40749 14 0.00 0.84 2.50 5.03 3.17 40832 1055 0.00 0.97 3.51 7.39 5.22
11 44596 53654 47708 14 -0.48 1.04 2.07 4.57 3.23 49086 1070 0.01 0.84 3.33 7.80 5.56
12 53654 65331 60623 15 -0.11 0.69 2.15 5.24 3.01 59750 816 0.01 1.01 2.77 8.21 5.84
13 65331 81790 74006 16 -0.20 0.94 2.14 5.04 3.10 73187 903 0.01 1.26 3.44 9.04 6.21
14 81790 109927 98075 20 -0.56 0.98 2.31 5.15 3.07 96330 991 0.01 0.95 3.33 10.50 6.43
15 109927 1137117 294128 40 -0.42 1.17 2.27 6.38 3.35 231560 2299 0.01 1.19 3.29 12.51 6.80
$$
For inline graphs use a Java browser
TOTALS:
0 -1305 1137117 88229 504 -0.24 1.01 1.67 6.38 2.26 60930 40297 0.00 1.05 1.51 12.51 3.30
Range Imin Imax Irms N Mean Sigma Cmin Cmax Cmean Irms N Mean Sigma Cmin Cmax Cmean
Fully_recordeds Partially_recordeds
In the following analyses,
Chi = (Ihl - Mn(Iothers) )/sqrt[sd(Ihl)**2 + sd(Mn(I))**2]
Chi**2 analysis by position of detector (Xdet, Ydet)
Each entry is 10 * Chi**2 (ie relative discrepancy **2)
Xdet 100 200 300 400 500 600 700 800 900 1000 1100 1200 1300 1400 1500 1600 1700 1800 1900
Ydet
100 0 0 0 0 0 0 9 8 9 9 9 9 13 0 0 0 0 0 0 0
200 0 0 0 0 6 9 9 9 7 9 8 10 9 8 16 0 0 0 0 0
300 0 0 0 7 9 8 7 10 8 8 9 9 10 10 11 11 0 0 0 0
400 0 0 12 13 10 8 6 7 7 7 8 7 8 9 9 10 10 0 0 0
500 0 30 14 16 9 5 6 5 6 5 5 5 6 8 10 11 15 8 0 0
600 0 29 26 20 8 5 6 5 4 4 4 5 7 6 6 13 18 18 0 0
700 13 27 38 50 21 7 5 6 5 6 11 9 11 5 9 17 27 17 11 0
800 7 27 24 44 66 18 10 18 8 4 3 6 9 6 15 27 32 17 48 0
900 0 29 46 91 86 41 14 14 13 33 10 9 16 10 28 33 26 51 0 0
1000 0 0 0 0 0 53 45 76 99 88 68 18 12 57 0 0 0 0 0 0
1100 0 0 48 51 93 36 15 25 15 34 5 5 9 29 47 105 174 5 0 0
1200 9 34 32 45 19 11 17 9 6 4 6 14 9 15 19 66 50 29 82 0
1300 23 30 5 11 17 17 26 12 15 6 4 5 5 6 11 16 35 23 21 0
1400 0 11 10 17 24 10 18 6 5 4 4 4 5 6 6 17 32 46 0 0
1500 0 11 10 14 16 46 14 6 3 5 5 6 7 6 10 14 18 16 0 0
1600 0 0 4 10 11 31 11 9 7 7 5 7 6 7 7 11 9 0 0 0
1700 0 0 0 10 11 22 11 12 9 10 7 7 7 8 8 10 0 0 0 0
1800 0 0 0 0 27 21 13 13 9 11 7 8 9 7 16 0 0 0 0 0
1900 0 0 0 0 0 0 13 11 11 10 7 9 8 0 0 0 0 0 0 0
2000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
Chi analysis by position of detector (Xdet, Ydet)
Each entry is 10 * Mn(Chi) (ie signed relative discrepancy)
Xdet 100 200 300 400 500 600 700 800 900 1000 1100 1200 1300 1400 1500 1600 1700 1800 1900
Ydet
100 0 0 0 0 0 0 5 0 0 0 0 -1 4 0 0 0 0 0 0 0
200 0 0 0 0 1 2 2 0 0 -2 0 1 2 0 -1 0 0 0 0 0
300 0 0 0 2 1 2 2 2 1 0 -1 1 3 2 1 1 0 0 0 0
400 0 0 1 -2 1 0 1 0 0 -1 -1 -1 2 1 0 0 0 0 0 0
500 0 -2 0 -1 0 1 2 0 1 -1 -1 -1 2 3 0 0 1 3 0 0
600 0 -1 -2 -1 1 1 1 0 1 -1 -1 -1 3 1 0 1 2 2 0 0
700 -6 -3 0 0 1 0 0 -1 1 1 4 1 3 0 -1 1 5 2 2 0
800 -3 -3 -7 -6 -6 -6 -5 -10 -6 -1 0 1 4 -1 -3 -1 1 -2 3 0
900 0 -16 -5 -21 -13 -10 -8 -10 -8 -3 3 6 8 3 2 -3 0 -11 0 0
1000 0 0 0 0 0 -21 -16 -16 -4 -2 -7 -5 -5 -15 0 0 0 0 0 0
1100 0 0 5 10 -1 -10 6 7 6 6 2 0 -1 -9 -9 -17 -27 7 0 0
1200 4 8 5 -2 -8 -1 4 2 4 2 -2 -8 -4 -5 -5 -14 -9 -5 -17 0
1300 12 5 1 -3 6 6 9 6 7 2 1 -1 1 0 -1 -4 -7 2 -1 0
1400 0 0 0 0 2 2 7 2 1 -1 2 0 2 1 -1 -5 -6 -6 0 0
1500 0 2 -2 -1 -2 9 5 -1 -1 -1 2 2 2 1 -3 -4 0 -7 0 0
1600 0 0 -3 -3 -5 4 1 -3 -2 -2 0 0 1 -3 -2 -4 0 0 0 0
1700 0 0 0 -4 1 5 1 0 0 -1 1 1 2 1 0 0 0 0 0 0
1800 0 0 0 0 1 2 -1 -1 0 -3 -1 1 1 1 4 0 0 0 0 0
1900 0 0 0 0 0 0 -2 -4 -2 -3 -1 -1 1 0 0 0 0 0 0 0
2000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
Number of outlier rejections in each area
Xdet 100 200 300 400 500 600 700 800 900 1000 1100 1200 1300 1400 1500 1600 1700 1800 1900
Ydet
100 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
200 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
300 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
400 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
500 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
600 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
700 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0
800 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
900 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0
1000 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0
1100 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1200 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1300 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1400 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1500 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1600 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0
1700 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1800 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0
1900 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
2000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
Number of observations in each area
Xdet 100 200 300 400 500 600 700 800 900 1000 1100 1200 1300 1400 1500 1600 1700 1800 1900
Ydet
100 0 0 0 0 0 0 37 92 143 332 141 101 36 0 0 0 0 0 0 0
200 0 0 0 0 26 127 184 209 210 432 212 198 186 125 27 0 0 0 0 0
300 0 0 0 50 163 170 209 222 238 499 243 228 213 180 139 48 0 0 0 0
400 0 0 45 143 165 199 221 246 271 544 269 243 218 188 137 125 50 0 0 0
500 0 17 103 134 166 202 240 256 285 588 279 257 224 175 149 132 113 18 0 0
600 0 55 92 130 164 194 231 265 285 597 289 262 214 158 146 125 111 63 0 0
700 9 57 74 98 139 181 207 256 264 573 267 242 176 143 141 114 87 70 12 0
800 17 39 48 68 95 138 174 205 216 465 227 158 128 125 114 89 66 49 15 0
900 0 2 10 24 47 71 106 124 159 305 133 94 93 84 56 33 11 6 0 0
1000 0 0 0 0 0 2 18 33 63 56 76 44 28 7 0 0 0 0 0 0
1100 0 0 3 7 17 25 44 75 136 298 140 117 90 66 50 27 11 3 0 0
1200 9 14 14 16 34 55 102 164 213 459 218 180 158 124 91 69 48 30 10 0
1300 4 15 19 33 48 93 139 236 280 560 258 229 199 161 123 81 60 42 8 0
1400 0 20 26 46 65 109 193 256 281 601 271 250 217 185 143 102 60 36 0 0
1500 0 6 35 54 79 140 229 250 277 572 274 236 222 173 133 96 74 10 0 0
1600 0 0 15 58 87 148 198 233 265 536 258 230 189 168 119 93 22 0 0 0
1700 0 0 0 21 94 144 171 205 222 459 205 195 158 139 101 40 0 0 0 0
1800 0 0 0 0 16 94 139 169 170 357 165 153 140 96 21 0 0 0 0 0
1900 0 0 0 0 0 0 21 73 112 245 111 61 25 0 0 0 0 0 0 0
2000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
================================================
Normal probability analysis of anomalous differences
====== Anomalous differences ======
Number Slope Intercept
All data: 9773 1.684 0.106
Data within expected delta 0.90: 6175 1.337 0.079
================================================
Normal probability analysis, by run & partiality
====== Run number: 1, fulls ======
Number Slope Intercept
All data: 504 1.007 -0.242
Data within expected delta 0.90: 318 0.988 -0.185
====== Run number: 1, summed partials ======
Number Slope Intercept
All data: 40315 1.028 -0.001
Data within expected delta 0.90: 25475 0.865 0.000
====== Run number: 1, fulls against fulls only ======
Number Slope Intercept
All data: 20 1.197 -0.008
Data within expected delta 0.90: 12 1.847 -0.019
==========================================
Final assessment of SDcorrection multipliers
Run Fulls Partials
SdFac_used _corrected _fullsonly SdFac_used _corrected
1 1.7029 1.6830 3.1454 1.7284 1.4955
================================================================================
$TEXT:Result: $$ $$
Summary data for Project: Gamma Crystal: Gamma Dataset: xe1a
Overall InnerShell OuterShell
Low resolution limit 16.12 16.12 1.88
High resolution limit 1.79 5.65 1.79
Rmerge 0.037 0.027 0.241
Rmerge in top intensity bin 0.021 - -
Rmeas (within I+/I-) 0.049 0.037 0.321
Rmeas (all I+ & I-) 0.062 0.059 0.322
Rpim (within I+/I-) 0.032 0.024 0.210
Rpim (all I+ & I-) 0.031 0.031 0.162
Fractional partial bias 0.016 -0.005 -0.018
Total number of observations 45274 1418 5671
Total number unique 12273 433 1633
Mean((I)/sd(I)) 17.0 41.6 4.5
Completeness 97.5 94.1 91.8
Multiplicity 3.7 3.3 3.5
Anomalous completeness 91.3 90.7 78.9
Anomalous multiplicity 2.1 2.1 2.0
DelAnom correlation between half-sets 0.456 0.690 -0.116
Mid-Slope of Anom Normal Probability 1.337 - -
Average unit cell: 34.16 54.82 68.05 90.00 90.00 90.00
Space group: P212121
Average mosaicity: 0.90
Minimum and maximum SD correction factors: Fulls 1.67 6.38 Partials 1.51 12.51
Dataset: Gamma/Gamma/xe1a
written as averaged data to output file /Users/pre/Projects/Xtal/Temp/Gamma_57_1_mtz.tmp
Maximum resolution: 1.79A
$$
================================================================================
Scala: ** Normal termination ** Times: User: 28.7s System: 1.1s Elapsed: 0:31
Current view: summary only [Show full logfile] [Hide logfile]
Current view: full logfile [Show logfile summary] [Hide logfile]
|
Wilson Plot - Suggested Bfactor 22.5 Acentric Moments of E for k = 1,3,4,6,8 Centric Moments of E for k = 1,3,4,6,8 Cumulative intensity distribution Amplitude analysis against resolution Anisotropy analysis (FALLOFF). Scale Xe1 |
Current view: summary only [Show full logfile] [Hide logfile]
Current view: full logfile [Show logfile summary] [Hide logfile]
############################################################### ############################################################### ############################################################### ### CCP4 6.0: TRUNCATE version 6.0 : 14/06/06## ############################################################### User: pre Run date: 29/11/2007 Run time: 21:03:59 Please reference: Collaborative Computational Project, Number 4. 1994. "The CCP4 Suite: Programs for Protein Crystallography". Acta Cryst. D50, 760-763. as well as any specific reference in the program write-up.
TRUNCATE INTENSITIES TO AMPLITUDES
==================================
Contents
Command Input
Input MTZ File
Output File
Volume, Solvent Content etc
Scale from Wilson Plot
Analysis of Mean Intenity
Header Information to Output MTZ File
Distribution of Observed Intensity
Acentric Moments of Intensity
Centric Moments of intensity
Cumulative Intensity Distribution
Mean Amplitude vs. Resolution
Anisotropic Analysis: FALLOFF
Command Input
TITLE
TRUNCATE
NRESIDUE
LABOUT
ANOMALOUS
CELL
CONTENTS
HEADER
FALLOFF
HISTORY
LABIN
PLOT
RANGES
RESOLUTION
RSCALE
SCALE
SYMMETRY
VPAT
Data line--- title Scale Xe1 Data line--- truncate YES Data line--- anomalous YES Data line--- nresidue 119 Data line--- plot OFF Data line--- labout IMEAN=IMEAN_xe1s SIGIMEAN=SIGIMEAN_xe1s I(+)=I_xe1s(+) SIGI(+)=SIGI_xe1s(+) I(-)=I_xe1s(-) SIGI(-)=SIGI_xe1s(-) F=F_xe1s SIGF=SIGF_xe1s DANO=DANO_xe1s SIGDANO=SIGDANO_xe1s F(+)=F_xe1s(+) SIGF(+)=SIGF_xe1s(+) F(-)=F_xe1s(-) SIGF(-)=SIGF_xe1s(-) ISYM=ISYM_xe1s Data line--- falloff yes Data line--- RSIZE 80 Data line--- end
Input MTZ File
OPENED INPUT MTZ FILE
Logical Name: HKLIN Filename: /Users/pre/Projects/Xtal/Temp/Gamma_57_1_mtz.tmp
* Title:
Scale Xe1
* Base dataset:
0 HKL_base
HKL_base
HKL_base
* Number of Datasets = 1
* Dataset ID, project/crystal/dataset names, cell dimensions, wavelength:
1 Gamma
Gamma
xe1a
34.1623 54.8181 68.0522 90.0000 90.0000 90.0000
1.54179
* Number of Columns = 9
* Number of Reflections = 12273
* Missing value set to NaN in input mtz file
* Column Labels :
H K L IMEAN SIGIMEAN I(+) SIGI(+) I(-) SIGI(-)
* Column Types :
H H H J Q K M K M
* Associated datasets :
0 0 0 1 1 1 1 1 1
* Cell Dimensions : (obsolete - refer to dataset cell dimensions above)
34.1623 54.8181 68.0522 90.0000 90.0000 90.0000
* Resolution Range :
0.00398 0.31244 ( 15.859 - 1.789 A )
* Sort Order :
0 0 0 0 0
* Space group = 'P212121' (number 19)
Spacegroup information obtained from library file:
Logical Name: SYMINFO Filename: /usr/local/CCP4versions/ccp4-6.0.2/lib/data/syminfo.lib
Reciprocal space symmetry:
Space group: "P 21 21 21" Point group: "PG222" Laue group: "mmm"
Reference asymmetric unit: "h>=0 and k>=0 and l>=0"
(change of basis may be applied)
Spacegroup 19 "P 21 21 21"
Original indices for reflection hkl with symmetry number ISYM
Bijvoet positive
ISYM ISYM ISYM ISYM
ISYM 1 +h,+k,+l 3 -h,-k,+l 5 -h,+k,-l 7 +h,-k,-l
Bijvoet negative
ISYM ISYM ISYM ISYM
ISYM 2 -h,-k,-l 4 +h,+k,-l 6 +h,-k,+l 8 -h,+k,+l
Cell Dimensions: 34.16 54.82 68.05 90.00 90.00 90.00
Output MTZ File
--- CIF Dictionary loaded ---
Logical name: "MMCIFDIC", full name "/usr/local/CCP4versions/ccp4-6.0.2/lib/cif_mmdic.lib"
Information from DICTIONARY category:
Title: mmcif_std.dic Version: 2.0.09 Datablock id: mmcif_std.dic
--- Opening CIF ---
Logical name: "DEPOSITFILE", full name "/Users/pre/Projects/Gamma/DepositFiles/Gamma/xe1a.truncate"
--- CIF opened for output ---
The file has been initialised with no data blocks.
New data block "data_Gamma[xe1a]" created for logical unit "DEPOSITFILE"
Width of bin : 0.0051
Number of bins : 60
Limits on H,K,L.. 0 to 19 0 to 30 0 to 38
Resolution limits in As = 15.86 1.79
as 4sinsq/lsq = 0.00398 0.31244
Resolution limits used for scaling in As = 4.00 1.79
as 4sinsq/lsq = 0.06250 0.31244
FORMATTED OLD file opened on unit 45
Logical name: ATOMSF, Filename: /usr/local/CCP4versions/ccp4-6.0.2/lib/data/atomsf.lib
Volume, Solvent Content etc
**** Volume solvent content etc ***
Asymmetric Unit Contents Scattering Factor Constants
Atom number in A.U. Atomic number (F = AA*EXP(-A*RHO) + BB*EXP(-B*RHO) + .. + CC)
C 595 6 2.310 20.844 1.020 10.208 1.589 0.569 0.865 51.651 0.216
N 161 7 12.213 0.006 3.132 9.893 2.013 28.997 1.166 0.583 -11.529
O 179 8 3.049 13.277 2.287 5.701 1.546 0.324 0.867 32.909 0.251
H 952 1 0.493 10.511 0.323 26.126 0.140 3.142 0.041 57.800 0.003
Volume per atom = 10.0 A**3
total number of atoms in unit cell = 7548
unit cell volume = 127442.2
F000 = 28324.0
fraction of unit cell occupied by atoms = 0.592 =====
starting resolution = 15.86
finishing resolution = 1.79
resolution increment for plotting = 0.01
Scale from Wilson Plot
******* Wilson Plots *******
Nref is the number of observed reflections in a
hemisphere of reciprocal space.
N_unq is an estimate of the number of possible reflections
in an asymmetric unit of reciprocal space
( Nref should be approximately equal to Nsymp*N_unq)
Mn(ff) is the expected value of f**2
Mn(s - resln) is the average value of 4(sin theta/lambda)**2 and
the corresponding resolution limit.
Mn(fobssq) is the average value of Fobs**2
If the reflections which were not measured were all weak, then Mn(Fobs**2)
is better estimated using all possible reflections N_unq
(Option WILSON ALL). THIS SHOULD NOT NORMALLY BE USED
ln(Mn((Fo**2)1))/Mn(ff) uses the average derived from Nref,
ln(Mn((Fo**2)2))/Mn(ff) uses the average derived from N_unq.
A total of 12273 reflections were included in the Wilson plot
1
1 |
| *
|
| *
| *
0+ *
| * *
| * *
| **
|
|
|
-5+ * *
| * *
|
| *
|
| *
| * *
-10+ *
| * *
| * *
l | *
o | *
g | *
( | * *
F | *
P -15+ ** * *
s |
q | * *
/ | * **
M | * * *
n | * *
( |
f -20+ **
f | *
) | *
) | *
| * *
|
| *
* |
1 -25+ *
0 | * *
* |
* |
1 | *
| *
| *
-30+
| *
| * *
|
|
+--+-----------------+-----------------+-----------------+-----------------+-----------------+-----------------+---------
0 5 10 15 20 25 30
4*sinsq/lambdasq *10**2
WILSON PLOT (observed reflections only)
WILSON PLOT for Ranges 12 - 60
Resolution range: 3.9790 1.7975
LSQ Line Gradient = -22.524250
Uncertainty in Gradient = 0.6547E+00
X Intercept = 0.4714E+00
Uncertainty in Intercept = 0.6552E-01
For a wilson plot B = - gradient
SCALE = exp( - intercept).
Least squares straight line gives: B = 22.524 SCALE = 0.62413
where F(absolute)**2 = SCALE*F(observed)**2*EXP(-B*2*SINTH**2/L**2)
$TABLE: Wilson Plot - Suggested Bfactor 22.5:
$GRAPHS: Wilson plot -Suggested Bfactor 22.5:A:5,8,10:
$$
Range
N_obs(P1)
N_possible(P1)
Mn(ff_allatoms)
1/resol^2
Resolution
Mn(Fsquared/n_obs)
ln(Mn(Fsquared/n_obs)/Mn(ff)
Mn(Fsquared/n_poss)
ln(Mn(Fsquared/n_poss)/Mn(ff) $$
i nref N_unq Mn(ff) 1/resol^2 Mn(resln) Mn(FF/n_obs)
ln(Mn(FF/n_obs)/Mn(ff)) Mn(FF/n_poss)
lnMn(FF/n_poss)/Mn(ff)
$$
1 194 224 158940. 0.0068 12.12 64180 -0.90683 55585 -1.05062
2 276 278 153362. 0.0118 9.20 93752 -0.49215 93077 -0.49937
3 316 316 147913. 0.0169 7.70 51288 -1.05917 51288 -1.05917
4 370 368 142930. 0.0220 6.74 41550 -1.23545 41776 -1.23003
5 380 376 138315. 0.0270 6.09 47140 -1.07642 47641 -1.06583
6 458 458 133736. 0.0322 5.57 68561 -0.66814 68561 -0.66814
7 446 444 129237. 0.0373 5.18 81473 -0.46138 81840 -0.45689
8 488 498 125079. 0.0426 4.85 134744 0.07443 132039 0.05415
9 492 498 120962. 0.0477 4.58 133308 0.09718 131701 0.08506
10 506 508 117488. 0.0527 4.36 150692 0.24890 150098 0.24495
11 586 588 113830. 0.0578 4.16 114074 0.00214 113686 -0.00127
12 596 594 110347. 0.0632 3.98 102902 -0.06985 103249 -0.06649
13 570 574 106999. 0.0684 3.82 89311 -0.18069 88689 -0.18769
14 622 624 104020. 0.0733 3.69 93583 -0.10574 93283 -0.10895
15 638 636 101061. 0.0784 3.57 87148 -0.14811 87423 -0.14497
16 626 632 98265. 0.0837 3.46 80189 -0.20328 79428 -0.21282
17 726 726 95361. 0.0888 3.36 74941 -0.24096 74941 -0.24096
18 692 688 92815. 0.0941 3.26 52164 -0.57623 52467 -0.57043
19 672 672 90339. 0.0990 3.18 50533 -0.58094 50533 -0.58094
20 718 730 88061. 0.1042 3.10 35789 -0.90039 35201 -0.91696
21 774 774 85717. 0.1094 3.02 37412 -0.82907 37412 -0.82907
22 694 692 83591. 0.1143 2.96 30942 -0.99383 31031 -0.99094
23 826 824 81443. 0.1195 2.89 25856 -1.14738 25918 -1.14496
24 762 792 79223. 0.1250 2.83 25494 -1.13382 24528 -1.17243
25 768 772 77535. 0.1297 2.78 28135 -1.01372 27989 -1.01892
26 856 862 75596. 0.1350 2.72 21173 -1.27266 21026 -1.27965
27 812 812 73714. 0.1402 2.67 17686 -1.42742 17686 -1.42742
28 820 846 71951. 0.1455 2.62 17834 -1.39490 17286 -1.42612
29 896 904 70269. 0.1506 2.58 17347 -1.39892 17193 -1.40781
30 842 840 68710. 0.1557 2.53 15440 -1.49295 15476 -1.49057
31 854 858 67207. 0.1607 2.49 14710 -1.51924 14641 -1.52391
32 920 930 65766. 0.1659 2.45 14412 -1.51803 14257 -1.52884
33 870 910 64230. 0.1711 2.42 12042 -1.67410 11512 -1.71906
34 946 952 62856. 0.1763 2.38 13550 -1.53447 13465 -1.54079
35 966 964 61511. 0.1814 2.35 12238 -1.61467 12263 -1.61260
36 848 848 60245. 0.1865 2.32 11170 -1.68518 11170 -1.68518
37 1010 1034 58965. 0.1916 2.28 10925 -1.68586 10672 -1.70935
38 894 942 57769. 0.1968 2.25 10379 -1.71669 9850 -1.76899
39 1032 1044 56641. 0.2019 2.23 9451 -1.79057 9343 -1.80213
40 904 904 55499. 0.2070 2.20 9669 -1.74738 9669 -1.74738
41 1040 1040 54465. 0.2120 2.17 8445 -1.86395 8445 -1.86395
42 980 990 53337. 0.2172 2.15 8879 -1.79290 8790 -1.80305
43 1060 1128 52306. 0.2225 2.12 8056 -1.87068 7571 -1.93285
44 952 980 51330. 0.2276 2.10 7251 -1.95708 7044 -1.98607
45 1086 1104 50415. 0.2327 2.07 7052 -1.96700 6937 -1.98344
46 1024 1028 49475. 0.2379 2.05 6505 -2.02893 6480 -2.03283
47 1044 1052 48585. 0.2430 2.03 5852 -2.11650 5808 -2.12413
48 1058 1106 47682. 0.2482 2.01 5012 -2.25269 4795 -2.29706
49 1060 1128 46866. 0.2533 1.99 5423 -2.15661 5096 -2.21879
50 1006 1054 46049. 0.2583 1.97 4933 -2.23370 4709 -2.28031
51 1178 1196 45247. 0.2636 1.95 4299 -2.35378 4234 -2.36894
52 1112 1124 44481. 0.2687 1.93 3550 -2.52798 3513 -2.53871
53 1036 1048 43732. 0.2739 1.91 3239 -2.60290 3202 -2.61442
54 1160 1232 42987. 0.2791 1.89 3324 -2.55981 3129 -2.62003
55 1116 1200 42290. 0.2842 1.88 2651 -2.76964 2465 -2.84221
56 1052 1120 41608. 0.2893 1.86 2317 -2.88801 2176 -2.95065
57 1146 1188 40938. 0.2945 1.84 2157 -2.94351 2080 -2.97950
58 1142 1174 40282. 0.2996 1.83 1849 -3.08123 1799 -3.10887
59 1180 1212 39662. 0.3048 1.81 1761 -3.11477 1714 -3.14153
60 868 1150 39049. 0.3095 1.80 1708 -3.12953 1289 -3.41086
$$
For inline graphs use a Java browser
Analysis of Mean Intensity
Range Min. S Max. S Dmax(A) Mn(I)/w Mn(SD) Nref Nposs
1 0.00398 0.00912 10.47 61034.3 1224.4 51 57
2 0.00912 0.01426 8.37 91110.9 1760.6 71 71
3 0.01426 0.01940 7.18 50646.9 1052.4 80 79
4 0.01940 0.02454 6.38 40887.2 877.4 94 93
5 0.02454 0.02968 5.80 46648.6 1044.6 96 94
6 0.02968 0.03482 5.36 67674.7 1595.6 116 116
7 0.03482 0.03996 5.00 81109.3 1748.8 112 111
8 0.03996 0.04510 4.71 133649.0 3124.5 123 125
9 0.04510 0.05025 4.46 132232.5 3197.6 124 125
10 0.05025 0.05539 4.25 150098.4 3603.3 127 128
11 0.05539 0.06053 4.06 113686.1 2814.0 147 147
12 0.06053 0.06567 3.90 102216.3 2564.5 150 149
13 0.06567 0.07081 3.76 88999.1 2390.3 143 144
14 0.07081 0.07595 3.63 93283.0 2512.3 156 156
15 0.07595 0.08109 3.51 86876.1 2362.3 160 159
16 0.08109 0.08623 3.41 79933.8 2186.5 157 159
17 0.08623 0.09137 3.31 74735.5 2130.3 182 182
18 0.09137 0.09651 3.22 51863.8 1616.1 174 172
19 0.09651 0.10165 3.14 50532.7 1544.3 168 168
20 0.10166 0.10680 3.06 35689.7 1185.7 180 183
21 0.10680 0.11194 2.99 37315.4 1259.3 194 194
22 0.11194 0.11708 2.92 30852.8 1116.7 174 173
23 0.11708 0.12222 2.86 25793.1 1006.2 207 206
24 0.12222 0.12736 2.80 25427.2 972.0 191 199
25 0.12736 0.13250 2.75 28134.6 1086.3 192 193
26 0.13250 0.13764 2.70 21074.9 901.5 215 216
27 0.13764 0.14278 2.65 17685.9 792.0 203 203
28 0.14278 0.14792 2.60 17747.1 829.5 206 212
29 0.14792 0.15307 2.56 17346.9 788.5 224 226
30 0.15307 0.15821 2.51 15403.1 755.1 211 210
31 0.15821 0.16335 2.47 14675.7 747.2 214 215
32 0.16335 0.16849 2.44 14412.3 737.3 230 233
33 0.16849 0.17363 2.40 12014.0 695.0 218 228
34 0.17363 0.17877 2.37 13521.3 737.2 237 238
35 0.17877 0.18391 2.33 12212.7 706.1 242 241
36 0.18391 0.18905 2.30 11170.0 662.2 212 212
37 0.18905 0.19419 2.27 10903.7 669.1 253 259
38 0.19419 0.19933 2.24 10355.6 670.2 224 236
39 0.19933 0.20448 2.21 9451.5 619.5 258 261
40 0.20448 0.20962 2.18 9626.9 634.0 227 226
41 0.20962 0.21476 2.16 8445.3 595.7 260 260
42 0.21476 0.21990 2.13 8879.3 632.8 245 248
43 0.21990 0.22504 2.11 8025.9 624.1 266 283
44 0.22504 0.23018 2.08 7251.5 601.6 238 245
45 0.23018 0.23532 2.06 7038.9 586.9 272 276
46 0.23532 0.24046 2.04 6504.8 566.9 256 257
47 0.24046 0.24560 2.02 5852.2 558.3 261 263
48 0.24560 0.25074 2.00 5002.7 537.7 265 277
49 0.25074 0.25589 1.98 5423.2 544.1 265 282
50 0.25589 0.26103 1.96 4923.5 530.6 252 264
51 0.26103 0.26617 1.94 4291.6 522.3 295 299
52 0.26617 0.27131 1.92 3550.5 490.0 278 281
53 0.27131 0.27645 1.90 3238.7 457.1 259 262
54 0.27645 0.28159 1.88 3312.3 489.5 291 309
55 0.28159 0.28673 1.87 2650.9 442.7 279 300
56 0.28673 0.29187 1.85 2317.0 441.4 263 280
57 0.29187 0.29701 1.83 2152.9 417.4 287 297
58 0.29701 0.30215 1.82 1845.8 413.1 286 294
59 0.30215 0.30729 1.80 1760.6 412.2 295 303
60 0.30730 0.31244 1.79 1707.9 469.6 217 288
Analysis of mean intensity by parity for reflection classes
For each class, Mn(I/sig(I)) is given for even and odd parity with respect to the condition,
eg group 1: h even & odd; group 7 h+k+l even & odd; group 8 h+k=2n & h+l=2n & k+l=2n or not
Range Min_S Dmax Nref 1 2 3 4 5 6 7 8
h k l h+k h+l k+l h+k+l h+k,h+l,k+l
1 0.00398 10.47 51 35.7 48.3 37.1 46.4 44.1 37.3 42.5 39.4 43.0 39.0 36.2 45.8 46.6 34.6 39.6 41.3
2 0.00912 8.37 71 42.9 56.6 45.9 53.7 48.6 50.7 50.8 48.5 49.5 49.7 51.9 47.4 45.8 53.1 53.1 48.5
3 0.01426 7.18 80 40.9 47.9 42.1 45.3 43.8 43.5 42.7 45.0 41.3 46.2 45.2 42.1 44.9 42.4 41.9 44.4
4 0.01940 6.38 94 39.8 38.5 35.9 42.8 38.3 40.2 38.0 40.1 41.8 36.7 39.4 38.9 42.2 36.4 41.3 38.6
5 0.02454 5.80 96 33.3 43.0 36.8 39.5 38.3 37.7 40.7 34.8 41.8 34.1 37.3 38.8 39.6 36.3 43.1 35.9
6 0.02968 5.36 116 35.7 44.5 40.1 39.1 38.2 41.2 41.1 38.4 38.1 41.1 41.6 37.7 38.0 41.0 41.5 39.0
7 0.03482 5.00 112 37.7 44.1 37.7 44.0 41.5 39.3 40.0 40.9 41.1 39.7 40.0 40.7 40.7 40.1 40.3 40.4
8 0.03996 4.71 123 40.2 40.1 41.0 39.4 39.2 41.3 42.4 38.4 39.7 40.6 39.3 41.1 41.3 39.2 40.9 40.0
9 0.04510 4.46 124 40.4 42.2 39.5 43.2 42.4 40.2 41.6 40.9 41.0 41.6 42.1 40.5 42.3 40.3 42.1 41.0
10 0.05025 4.25 127 39.3 43.3 41.2 41.3 39.9 42.7 40.4 42.2 40.5 42.0 40.0 42.4 41.5 41.0 38.5 42.2
11 0.05539 4.06 147 36.6 42.3 39.5 39.0 37.4 41.0 40.4 38.1 38.6 39.9 39.1 39.3 39.7 38.6 39.6 39.1
12 0.06053 3.90 150 34.6 37.7 35.3 36.5 36.2 35.5 35.8 35.9 37.1 34.7 34.7 37.1 37.0 35.0 35.8 35.9
13 0.06567 3.76 143 34.8 34.9 34.5 35.3 34.9 34.8 35.1 34.5 36.4 33.3 36.5 32.9 34.0 35.9 38.0 33.5
14 0.07081 3.63 156 32.4 33.7 33.1 33.0 33.1 33.1 32.2 33.9 33.0 33.2 31.3 34.7 33.3 32.9 30.3 34.0
15 0.07595 3.51 160 33.1 34.7 31.9 36.0 34.3 33.5 34.6 33.2 34.3 33.6 33.7 34.1 34.6 33.1 34.8 33.6
16 0.08109 3.41 157 31.3 33.9 29.9 35.2 32.4 32.8 31.2 34.0 33.5 31.7 33.4 31.9 32.8 32.4 32.8 32.5
17 0.08623 3.31 182 31.1 32.5 31.4 32.1 30.2 33.4 31.4 32.1 33.0 30.3 31.2 32.4 32.1 31.4 32.1 31.6
18 0.09137 3.22 174 27.1 30.4 27.4 29.6 29.0 28.0 28.2 28.8 28.1 28.9 28.9 28.1 27.5 29.5 28.2 28.6
19 0.09651 3.14 168 25.7 29.0 27.8 26.7 26.8 27.7 28.1 26.3 26.4 28.1 26.6 27.9 27.5 26.9 26.6 27.4
20 0.10166 3.06 180 24.9 27.7 26.0 26.4 26.3 26.1 26.5 25.9 25.6 26.8 27.1 25.3 25.1 27.3 26.8 26.0
21 0.10680 2.99 194 23.5 26.6 23.2 27.1 23.9 26.3 23.7 26.2 25.0 25.1 24.4 25.7 25.3 24.7 23.1 25.7
22 0.11194 2.92 174 23.9 25.2 24.6 24.4 24.3 24.7 25.0 24.0 24.0 25.0 24.4 24.7 25.4 23.8 24.4 24.6
23 0.11708 2.86 207 20.9 23.2 21.8 22.3 23.2 20.9 22.5 21.6 21.3 22.9 22.7 21.4 21.5 22.8 22.3 21.9
24 0.12222 2.80 191 20.8 23.0 21.9 21.9 20.8 22.9 22.9 21.0 22.6 21.1 21.6 22.1 21.9 21.9 23.3 21.4
25 0.12736 2.75 192 22.5 22.0 22.0 22.5 21.5 23.1 21.9 22.7 22.4 22.1 22.0 22.5 22.5 22.0 21.7 22.4
26 0.13250 2.70 215 19.1 20.3 18.6 20.9 19.9 19.4 19.4 19.9 20.1 19.1 19.6 19.7 19.4 19.9 19.8 19.6
27 0.13764 2.65 203 18.8 18.5 19.1 18.1 17.7 19.8 19.1 18.1 17.9 19.4 18.9 18.5 18.2 19.2 18.6 18.7
28 0.14278 2.60 206 17.0 19.1 17.1 19.0 18.1 18.0 17.5 18.7 19.2 16.8 18.7 17.3 17.8 18.2 19.2 17.6
29 0.14792 2.56 224 17.9 19.2 17.7 19.2 17.8 19.2 18.1 18.9 17.6 19.3 17.9 19.1 18.4 18.7 16.4 19.1
30 0.15307 2.51 211 17.1 17.1 17.4 16.8 17.8 16.3 16.3 17.8 17.2 16.9 16.0 18.2 17.6 16.6 15.4 17.7
31 0.15821 2.47 214 16.1 17.7 17.3 16.6 16.3 17.5 16.4 17.5 16.6 17.2 17.8 16.0 17.4 16.5 16.9 16.9
32 0.16335 2.44 230 16.1 17.6 16.4 17.2 16.3 17.3 16.0 17.5 16.2 17.5 17.1 16.5 16.7 16.9 15.6 17.2
33 0.16849 2.40 218 13.6 14.8 14.5 13.8 12.8 15.6 13.9 14.5 14.3 14.1 13.9 14.5 14.6 13.8 13.8 14.4
34 0.17363 2.37 237 15.1 16.2 14.6 16.6 15.8 15.3 15.6 15.6 15.7 15.5 15.4 15.8 16.1 15.1 15.5 15.6
35 0.17877 2.33 242 14.3 14.2 13.3 15.2 14.4 14.2 14.0 14.5 14.5 14.1 15.2 13.6 14.8 13.8 15.1 14.1
36 0.18391 2.30 212 14.4 14.2 14.0 14.6 13.9 14.6 13.7 14.8 14.3 14.3 14.3 14.2 15.7 12.6 13.7 14.5
37 0.18905 2.27 253 12.7 15.0 13.9 13.6 13.1 14.5 13.6 14.0 14.0 13.5 13.9 13.6 13.7 13.8 13.9 13.7
38 0.19419 2.24 224 12.9 13.5 13.6 12.9 12.5 14.0 13.6 12.9 13.0 13.4 13.4 13.1 13.9 12.6 13.5 13.1
39 0.19933 2.21 258 12.1 13.3 13.1 12.4 12.8 12.7 13.1 12.4 11.7 13.8 13.8 11.8 12.8 12.7 13.0 12.6
40 0.20448 2.18 227 11.6 14.7 13.2 12.9 13.0 13.0 12.8 13.2 12.6 13.5 12.9 13.2 13.9 12.2 12.3 13.3
41 0.20962 2.16 260 12.2 12.3 13.1 11.4 13.0 11.7 12.4 12.2 12.9 11.7 12.2 12.4 13.0 11.6 13.0 12.1
42 0.21476 2.13 245 12.3 11.6 12.1 11.8 11.0 13.0 11.9 12.0 12.0 11.9 11.9 12.0 11.7 12.2 11.9 12.0
43 0.21990 2.11 266 10.3 11.9 10.8 11.4 10.6 11.6 11.1 11.1 11.6 10.6 11.4 10.8 11.2 11.0 11.8 10.8
44 0.22504 2.08 238 10.2 10.6 10.1 10.7 9.7 11.0 9.9 10.8 10.4 10.4 9.6 11.2 10.3 10.5 9.2 10.8
45 0.23018 2.06 272 9.8 10.6 10.2 10.1 10.1 10.3 9.5 11.0 10.4 10.0 9.6 10.8 10.0 10.4 9.2 10.6
46 0.23532 2.04 256 10.0 10.1 9.9 10.2 10.3 9.9 9.5 10.5 9.8 10.3 10.6 9.5 9.8 10.3 9.9 10.1
47 0.24046 2.02 261 8.3 10.3 8.9 9.6 9.3 9.2 9.4 9.1 9.5 9.0 9.1 9.4 9.0 9.5 9.5 9.2
48 0.24560 2.00 265 8.1 8.2 8.1 8.1 7.7 8.5 8.1 8.1 8.2 8.0 7.4 8.8 8.2 8.0 7.5 8.3
49 0.25074 1.98 265 8.9 9.0 8.4 9.5 9.2 8.6 8.7 9.2 9.0 8.9 9.6 8.3 8.4 9.5 9.4 8.8
50 0.25589 1.96 252 7.9 8.4 7.9 8.3 8.2 8.0 8.2 8.0 8.7 7.5 8.1 8.0 8.1 8.1 8.7 7.8
51 0.26103 1.94 295 7.2 7.1 6.9 7.4 7.4 6.9 7.7 6.7 6.9 7.5 7.7 6.7 7.3 7.1 8.0 6.9
52 0.26617 1.92 278 5.9 7.1 6.2 6.8 6.3 6.7 6.6 6.5 6.3 6.7 6.2 6.9 6.5 6.5 5.9 6.7
53 0.27131 1.90 259 6.5 6.4 6.5 6.4 6.4 6.4 6.6 6.2 6.1 6.7 6.4 6.4 6.3 6.6 6.3 6.5
54 0.27645 1.88 291 5.8 6.6 6.1 6.2 5.8 6.6 6.6 5.8 6.9 5.4 6.3 6.1 6.3 6.1 7.3 5.8
55 0.28159 1.87 279 5.5 5.6 5.1 6.0 5.1 5.9 5.5 5.6 5.3 5.8 5.1 6.0 5.5 5.6 4.8 5.8
56 0.28673 1.85 263 4.6 5.1 4.8 4.9 5.0 4.7 4.8 4.9 4.7 5.0 5.1 4.6 5.2 4.4 5.0 4.8
57 0.29187 1.83 287 4.7 4.5 4.6 4.6 4.5 4.7 4.7 4.5 4.4 4.8 5.1 4.2 4.8 4.4 5.0 4.5
58 0.29701 1.82 286 4.2 4.2 4.3 4.1 4.0 4.4 4.3 4.1 4.0 4.4 4.0 4.4 3.9 4.5 3.9 4.3
59 0.30215 1.80 295 3.8 4.1 3.8 4.1 4.0 3.9 4.0 3.9 3.7 4.3 3.8 4.1 4.0 4.0 3.6 4.1
60 0.30730 1.79 217 3.9 3.4 4.0 3.3 3.4 3.9 3.4 4.0 3.5 3.9 3.6 3.8 3.8 3.6 3.0 3.9
Totals: 12273 16.5 17.5 16.7 17.2 16.8 17.1 17.0 17.0 17.0 17.0 17.0 17.0 17.1 16.8 17.0 17.0
Amplitudes will be scaled by 0.790 from sqrt(I)
Header Information to Output MTZ File
WRITTEN OUTPUT MTZ FILE
Logical Name: HKLOUT Filename: /Users/pre/Projects/Xtal/Temp/Gamma_57_3_mtz_xe1a.tmp
* Title:
Scale Xe1
* Base dataset:
0 HKL_base
HKL_base
HKL_base
* Number of Datasets = 1
* Dataset ID, project/crystal/dataset names, cell dimensions, wavelength:
1 Gamma
Gamma
xe1a
34.1623 54.8181 68.0522 90.0000 90.0000 90.0000
1.54179
* Number of Columns = 18
* Number of Reflections = 12242
* Missing value set to NaN in input mtz file
* Column Labels :
H K L F_xe1s SIGF_xe1s DANO_xe1s SIGDANO_xe1s F_xe1s(+) SIGF_xe1s(+) F_xe1s(-) SIGF_xe1s(-) IMEAN_xe1s SIGIMEAN_xe1s I_xe1s(+) SIGI_xe1s(+) I_xe1s(-) SIGI_xe1s(-) ISYM_xe1s
* Column Types :
H H H F Q D Q G L G L J Q K M K M Y
* Associated datasets :
0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
* Cell Dimensions : (obsolete - refer to dataset cell dimensions above)
34.1623 54.8181 68.0522 90.0000 90.0000 90.0000
* Resolution Range :
0.00398 0.31244 ( 15.859 - 1.789 A )
* Sort Order :
0 0 0 0 0
* Space group = 'P212121' (number 19)
Number of reflections input = 12273 Number of terms output = 12242 Number of terms rejected = 0 ( having EITHER Iobs .LT. -3.7*SDobs OR Iobs .LT. (SDobs)**2/MeanI - 4.0*SDobs )
Systematic absences
===================
Systematic absences are OMITTED from output file
h k l F sd
0 0 5 5.66 3.57
0 0 7 6.94 3.05
0 0 9 8.45 3.44
0 0 11 11.45 3.99
0 0 13 12.57 4.32
0 0 15 9.03 4.16
0 0 17 11.84 5.24
0 0 19 17.10 9.29
0 0 21 10.66 7.20
0 0 23 11.16 7.31
0 0 25 16.63 9.30
0 0 27 9.45 6.67
0 0 29 12.51 8.33
0 0 31 13.51 8.70
0 0 33 18.36 10.36
0 0 35 15.39 9.30
0 0 37 7.89 5.69
0 5 0 5.67 3.64
0 7 0 4.31 3.11
0 9 0 9.49 5.47
0 11 0 10.64 6.09
0 13 0 11.49 6.71
0 15 0 13.57 8.22
0 17 0 13.98 8.43
0 19 0 17.65 9.44
0 21 0 9.67 6.67
0 23 0 23.48 9.79
0 25 0 18.92 9.53
0 29 0 12.30 7.60
3 0 0 5.69 2.74
5 0 0 2.59 1.91
Distributions of Observed Intensity
Distributions of Observed Intensity Magnitudes
----------------------------------------------
Tables below give percentage of terms for which I.le.Z
where Z is defined as I/Mn(I) for the range of 4*((Sintheta/Lambda)**2)
Also the 2nd, 3rd & 4th moments of I, Mn(I**k)/Mn(I)**k for k = 2,3,4 (labelled Moment2, Moment3, Moment4))
Z values in tables :
0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1.0
Acentric Moments of Intensity
ACENTRIC MOMENTS OF INTENSITY
------------------------------
THEORETICAL Distribution
Nref Nz(0.1 - 0.2 - 0.3 - 0.4 - 0.5 - 0.6 - 0.7 - 0.8 - 0.9 -1.0) Moment(Z2 Z3 Z4 E1 E3)
9.5 18.1 25.9 33.0 39.3 45.1 50.3 55.1 59.3 63.2 2.00 6.00 24.00
Observed distribution in ranges of 4*((Sintheta/Lambda)**2)
Range Nref N(Z) Moment2 Moment3 Moment4
----- ---- ---- ------- ------- -------
$TABLE: Acentric Moments of E for k = 1,3,4,6,8:
$GRAPHS : 4th Moment of E (Expected value = 2, Perfect Twin = 1.5):0|0.312x0|5:2,14:
: 1st & 3rd Moments of E (Expected values = 0.886, 1.329, Perfect twin = 0.94, 1.175):0|0.312x0|2:2,17,18:
: 6th & 8th Moments of E (Expected value = 6, 24, Perfect Twin 3, 7.5):0|0.312x0|48:2,15,16:
$$
Resln_Range 1/resol^2 Nref Nz1 Nz2 Nz3 Nz4 Nz5 Nz6 Nz7 Nz8 Nz9 Nz10 MomentZ2 MomentZ3 MomentZ4 MomentE1 MomentE3 $$
$$
1 0.0091 26 7.7 19.2 23.1 26.9 26.9 26.9 30.8 34.6 34.6 42.3 1.57 2.96 6.19 0.91 1.22
2 0.0143 41 4.9 7.3 12.2 17.1 22.0 36.6 43.9 48.8 53.7 56.1 1.73 4.04 10.96 0.92 1.25
3 0.0194 51 5.9 15.7 25.5 29.4 33.3 41.2 47.1 54.9 60.8 62.7 1.75 4.10 11.51 0.91 1.26
4 0.0245 62 0.0 14.5 27.4 30.6 32.3 37.1 43.5 46.8 51.6 53.2 1.80 4.33 12.19 0.90 1.28
5 0.0297 65 9.2 21.5 35.4 35.4 36.9 41.5 50.8 53.8 56.9 58.5 1.89 4.62 12.94 0.88 1.31
6 0.0348 80 7.5 17.5 21.3 28.8 37.5 45.0 53.8 60.0 61.3 68.8 2.30 9.70 57.22 0.88 1.39
7 0.0400 84 7.1 16.7 23.8 33.3 39.3 45.2 48.8 54.8 61.9 64.3 2.03 5.79 19.72 0.88 1.34
8 0.0451 91 11.0 23.1 31.9 35.2 38.5 42.9 45.1 48.4 57.1 62.6 2.02 5.63 18.45 0.88 1.35
9 0.0502 94 5.3 16.0 23.4 33.0 40.4 46.8 50.0 53.2 59.6 64.9 1.98 5.87 21.81 0.90 1.32
10 0.0554 101 5.0 10.9 19.8 29.7 37.6 41.6 45.5 53.5 59.4 66.3 1.76 4.26 12.25 0.91 1.26
11 0.0605 112 5.4 11.6 22.3 30.4 41.1 44.6 54.5 58.0 63.4 65.2 1.79 4.38 12.80 0.91 1.27
12 0.0657 118 10.2 15.3 24.6 31.4 34.7 37.3 47.5 53.4 56.8 62.7 1.90 5.13 17.29 0.89 1.30
13 0.0708 111 8.1 18.0 25.2 35.1 46.8 49.5 57.7 61.3 64.9 69.4 1.88 4.82 14.53 0.89 1.30
14 0.0760 127 12.6 18.9 26.8 31.5 40.2 48.8 55.1 55.9 59.8 63.0 2.10 6.64 27.16 0.88 1.36
15 0.0811 130 7.7 17.7 23.8 29.2 39.2 44.6 47.7 52.3 55.4 61.5 1.92 5.39 19.10 0.89 1.31
16 0.0862 128 8.6 14.1 25.0 32.8 39.1 45.3 50.0 54.7 61.7 62.5 1.99 6.12 25.45 0.89 1.32
17 0.0914 143 7.0 16.1 23.1 28.7 35.0 44.1 49.0 54.5 58.7 61.5 1.98 5.94 22.94 0.90 1.32
18 0.0965 144 9.0 17.4 25.7 30.6 38.9 47.9 53.5 58.3 61.8 68.1 2.00 5.71 19.60 0.89 1.33
19 0.1017 142 12.7 23.9 31.0 38.7 43.0 46.5 52.8 58.5 63.4 67.6 2.30 8.19 36.95 0.86 1.41
20 0.1068 149 6.7 14.8 21.5 28.2 32.2 40.9 45.0 49.7 53.7 61.1 1.82 4.82 16.45 0.90 1.28
21 0.1119 157 7.6 17.2 25.5 30.6 36.9 41.4 47.1 49.7 52.9 56.7 1.84 4.58 13.46 0.90 1.29
22 0.1171 150 6.0 12.7 18.0 24.0 34.7 40.7 48.7 54.7 59.3 64.7 1.83 5.01 17.96 0.91 1.27
23 0.1222 172 10.5 16.9 25.6 32.6 39.0 43.6 52.3 57.0 59.9 62.8 1.89 5.09 17.32 0.90 1.30
24 0.1274 162 7.4 14.2 25.3 34.6 42.6 47.5 51.9 58.6 60.5 66.7 2.05 6.66 29.26 0.89 1.34
25 0.1325 167 10.2 19.2 25.7 31.7 38.3 43.7 48.5 53.3 57.5 60.5 1.88 4.99 16.49 0.89 1.30
26 0.1376 178 12.4 18.0 23.6 34.3 39.3 46.1 50.0 55.1 55.6 59.6 1.91 5.15 17.38 0.89 1.31
27 0.1428 176 8.0 14.2 27.8 35.2 38.6 44.9 51.1 55.7 58.0 61.4 1.90 5.15 17.75 0.89 1.30
28 0.1479 172 8.7 18.0 26.2 33.7 39.0 45.3 49.4 55.2 57.0 62.2 1.98 5.65 20.02 0.89 1.33
29 0.1531 194 8.8 16.5 24.7 31.4 38.7 45.4 53.6 56.2 60.3 63.9 2.03 6.15 23.59 0.89 1.33
30 0.1582 184 9.2 19.6 28.8 34.8 41.3 45.7 51.1 56.5 59.2 64.1 2.15 7.15 30.33 0.88 1.36
31 0.1633 180 9.4 14.4 24.4 30.6 38.3 42.8 47.8 50.6 56.1 60.0 2.02 6.70 31.17 0.89 1.32
32 0.1685 205 4.4 13.7 22.4 27.3 36.1 44.4 49.8 53.2 59.0 60.0 1.83 4.73 15.29 0.90 1.28
33 0.1736 187 12.3 18.2 28.3 34.2 42.8 47.6 52.4 59.4 64.2 68.4 2.20 7.31 29.86 0.87 1.39
34 0.1788 204 8.8 16.2 24.5 34.3 39.2 41.7 48.0 54.9 58.8 64.7 1.92 5.43 19.27 0.89 1.31
35 0.1839 209 9.6 19.6 28.2 34.9 40.2 51.7 56.5 62.7 64.1 68.4 2.21 7.73 34.88 0.88 1.38
36 0.1891 191 6.3 17.3 25.1 34.6 36.1 45.0 53.4 58.6 65.4 71.2 2.21 9.19 60.33 0.89 1.36
37 0.1942 216 6.9 14.8 22.7 30.6 36.1 42.6 50.0 56.5 62.0 65.7 2.13 7.64 37.70 0.89 1.35
38 0.1993 199 7.5 15.6 26.1 34.2 42.2 49.2 53.3 56.3 61.8 66.3 2.07 6.98 33.24 0.89 1.34
39 0.2045 225 6.7 20.0 26.2 35.1 43.6 46.7 52.9 55.1 59.1 63.1 2.02 6.05 23.41 0.89 1.33
40 0.2096 199 8.5 17.1 25.1 34.2 37.7 42.2 47.7 51.8 57.8 65.3 1.96 5.95 24.14 0.89 1.31
41 0.2148 231 6.9 14.3 22.5 26.4 36.4 42.0 47.2 52.4 55.0 59.7 1.91 5.91 27.33 0.90 1.29
42 0.2199 215 4.7 15.8 25.6 34.4 40.9 46.5 50.2 56.3 58.6 61.9 1.94 5.39 18.53 0.90 1.31
43 0.2250 233 10.3 18.5 27.0 34.8 39.9 46.8 51.1 55.4 61.4 64.4 1.95 5.28 17.19 0.89 1.32
44 0.2302 211 7.6 18.0 28.4 35.5 41.2 48.8 51.2 55.0 58.3 62.6 1.90 5.20 18.32 0.89 1.31
45 0.2353 241 7.5 17.8 24.5 32.0 37.8 44.4 49.0 51.5 59.3 64.3 2.15 7.61 35.93 0.88 1.36
46 0.2405 230 6.1 15.2 22.2 30.4 36.1 43.0 48.3 54.8 57.8 60.9 1.90 5.12 17.25 0.90 1.30
47 0.2456 234 6.4 15.0 25.2 32.1 38.9 44.4 48.7 53.0 58.1 61.5 1.98 5.77 21.18 0.89 1.32
48 0.2507 231 9.1 19.5 26.8 36.4 42.0 42.9 49.4 54.1 59.7 64.5 1.98 5.87 22.87 0.89 1.32
49 0.2559 239 5.4 13.0 20.9 28.9 36.4 42.7 49.8 56.1 61.1 64.0 1.85 4.77 14.89 0.90 1.29
50 0.2610 232 9.5 18.5 27.6 33.6 40.5 45.7 51.7 56.5 60.8 63.4 2.11 6.50 24.37 0.88 1.36
51 0.2662 254 9.4 24.0 31.1 36.6 41.3 45.7 53.9 58.7 62.2 64.6 2.15 6.76 27.02 0.87 1.38
52 0.2713 250 6.4 11.6 22.8 31.6 36.8 44.0 49.6 58.0 60.0 62.4 1.96 6.37 31.02 0.90 1.31
53 0.2764 241 7.9 14.9 23.7 31.5 38.6 45.6 50.6 56.4 59.8 63.1 1.92 5.28 18.34 0.89 1.31
54 0.2816 254 6.7 13.0 22.8 27.6 35.4 42.1 48.0 55.5 59.4 62.6 1.99 6.20 25.81 0.89 1.32
55 0.2867 254 9.1 18.1 28.3 32.7 39.8 45.7 51.6 56.7 59.1 63.0 2.02 6.08 23.89 0.88 1.34
56 0.2919 233 10.3 17.6 28.3 36.1 41.6 48.9 53.6 58.4 61.8 64.8 2.21 7.72 36.88 0.87 1.38
57 0.2970 261 10.7 15.7 25.7 31.8 37.2 43.7 51.3 56.3 60.9 65.9 2.04 6.01 21.84 0.88 1.35
58 0.3022 260 6.9 14.2 28.5 35.4 43.5 48.5 53.5 57.7 60.4 64.6 2.08 6.45 25.11 0.88 1.35
59 0.3073 260 9.6 16.9 26.2 35.0 39.2 44.6 48.5 51.5 55.4 58.5 2.01 6.02 23.48 0.88 1.34
60 0.3124 206 8.3 13.1 20.4 27.7 33.5 39.8 44.7 52.4 56.3 59.7 1.76 4.50 15.60 0.90 1.26
$$
For inline graphs use a Java browser
Totals of Observed Distributions (averages) :
10496 8.1 16.5 25.3 32.4 38.8 44.7 50.3 55.3 59.3 63.3 1.99 5.99 23.93 2.28 0.00
Centric Moments of Intensity
CENTRIC MOMENTS OF INTENSITY: 1Bar N(Z)
-----------------------------
THEORETICAL Distribution
Nref Nz(0.1 - 0.2 - 0.3 - 0.4 - 0.5 - 0.6 - 0.7 - 0.8 - 0.9 -1.0) Moment(Z2 Z3 Z4 E1 E3)
24.8 34.5 41.6 47.3 52.1 56.1 59.7 62.9 65.7 68.3 3.00 15.00 105.00
Observed distribution in ranges of 4*((Sintheta/Lambda)**2)
Range Nref N(Z) Moment2 Moment3 Moment4
----- ---- ---- ------- ------- -------
$TABLE: Centric Moments of E for k = 1,3,4,6,8:
$GRAPHS : 4th Moment of E (Expected = 3, Perfect Twin = 2):0|0.312x0|5:2,14:
: 1st & 3rd Moments of E (Expected = 0.798, 1.596, Perfect Twin = 0.886, 1.329):0|0.312x0|4:2,17,18:
: 6th & 8th Moments of E (Expected = 15, 105, Perfect Twin = 6, 24):0|0.312x0|120:2,15,16:
$$
Resln_Range 1/resol^2 Nref Nz1 Nz2 Nz3 Nz4 Nz5 Nz6 Nz7 Nz8 Nz9 Nz10 MomentZ2 MomentZ3 MomentZ4 MomentE1 MomentE3 $$
$$
1 0.0091 25 36.0 40.0 60.0 60.0 68.0 72.0 76.0 76.0 76.0 76.0 2.99 11.03 44.26 0.76 1.65
2 0.0143 30 30.0 36.7 40.0 46.7 53.3 60.0 60.0 63.3 63.3 63.3 2.09 5.15 13.72 0.82 1.40
3 0.0194 29 24.1 34.5 41.4 55.2 55.2 62.1 62.1 69.0 69.0 72.4 2.94 11.76 52.40 0.79 1.61
4 0.0245 32 31.3 40.6 53.1 59.4 68.8 68.8 68.8 75.0 75.0 78.1 2.82 11.11 50.61 0.79 1.58
5 0.0297 31 25.8 45.2 45.2 48.4 51.6 54.8 54.8 61.3 61.3 61.3 2.13 5.32 14.27 0.82 1.41
6 0.0348 36 13.9 19.4 25.0 33.3 33.3 38.9 41.7 47.2 58.3 61.1 1.92 4.95 15.25 0.88 1.32
7 0.0400 28 21.4 28.6 32.1 46.4 50.0 57.1 67.9 75.0 82.1 82.1 2.81 13.84 83.46 0.84 1.52
8 0.0451 32 28.1 31.3 34.4 37.5 43.8 50.0 50.0 53.1 53.1 56.3 2.30 7.49 29.74 0.82 1.44
9 0.0502 30 20.0 30.0 33.3 40.0 43.3 43.3 43.3 53.3 60.0 63.3 2.08 5.74 18.26 0.85 1.37
10 0.0554 26 15.4 30.8 30.8 38.5 42.3 53.8 57.7 61.5 61.5 61.5 2.55 10.06 49.35 0.83 1.48
11 0.0605 35 14.3 20.0 31.4 40.0 45.7 51.4 57.1 62.9 62.9 65.7 2.22 6.69 23.27 0.85 1.41
12 0.0657 32 31.3 46.9 50.0 53.1 56.3 59.4 71.9 71.9 75.0 75.0 3.87 22.19 144.34 0.75 1.81
13 0.0708 32 15.6 18.8 34.4 37.5 50.0 56.3 56.3 56.3 56.3 62.5 3.85 29.37 269.34 0.81 1.72
14 0.0760 29 20.7 37.9 41.4 44.8 48.3 55.2 58.6 58.6 62.1 65.5 2.50 8.56 34.07 0.81 1.49
15 0.0811 30 20.0 33.3 43.3 53.3 56.7 63.3 66.7 70.0 73.3 73.3 2.89 11.73 54.19 0.81 1.59
16 0.0862 29 24.1 31.0 37.9 44.8 55.2 65.5 65.5 65.5 69.0 72.4 2.55 8.80 35.43 0.81 1.51
17 0.0914 39 23.1 35.9 38.5 43.6 43.6 46.2 51.3 59.0 66.7 74.4 2.21 6.86 25.38 0.85 1.41
18 0.0965 30 23.3 30.0 36.7 40.0 46.7 53.3 60.0 60.0 60.0 63.3 2.34 7.51 27.95 0.82 1.45
19 0.1017 26 34.6 46.2 50.0 57.7 57.7 61.5 65.4 65.4 65.4 65.4 3.50 17.38 98.35 0.74 1.75
20 0.1068 31 22.6 41.9 48.4 58.1 67.7 74.2 74.2 77.4 80.6 80.6 3.60 18.57 103.89 0.78 1.75
21 0.1119 37 32.4 45.9 48.6 64.9 64.9 73.0 73.0 78.4 81.1 81.1 4.38 29.96 234.82 0.74 1.90
22 0.1171 24 29.2 37.5 41.7 41.7 45.8 45.8 58.3 58.3 58.3 66.7 2.34 7.20 24.88 0.82 1.45
23 0.1222 35 17.1 25.7 31.4 37.1 48.6 54.3 57.1 60.0 60.0 62.9 3.06 15.46 95.00 0.82 1.59
24 0.1274 29 24.1 34.5 41.4 48.3 55.2 55.2 55.2 58.6 62.1 65.5 2.89 11.60 53.66 0.79 1.59
25 0.1325 25 24.0 36.0 44.0 44.0 44.0 56.0 60.0 64.0 64.0 64.0 2.77 9.99 39.66 0.78 1.58
26 0.1376 37 35.1 40.5 48.6 56.8 59.5 59.5 62.2 70.3 70.3 70.3 2.74 9.98 41.82 0.79 1.57
27 0.1428 27 18.5 40.7 48.1 55.6 59.3 66.7 70.4 70.4 70.4 70.4 3.25 14.88 78.38 0.78 1.68
28 0.1479 34 26.5 38.2 41.2 50.0 58.8 64.7 70.6 70.6 70.6 70.6 3.06 13.13 62.92 0.79 1.63
29 0.1531 30 13.3 33.3 40.0 43.3 50.0 56.7 56.7 60.0 63.3 63.3 2.30 7.09 25.22 0.84 1.44
30 0.1582 27 14.8 25.9 33.3 37.0 44.4 48.1 55.6 66.7 70.4 70.4 2.51 8.67 33.10 0.83 1.49
31 0.1633 34 23.5 26.5 35.3 50.0 52.9 58.8 64.7 64.7 67.6 70.6 2.23 6.15 18.49 0.83 1.43
32 0.1685 25 20.0 36.0 48.0 52.0 56.0 56.0 60.0 68.0 68.0 68.0 3.45 21.12 155.80 0.80 1.67
33 0.1736 31 22.6 32.3 45.2 48.4 58.1 67.7 67.7 67.7 67.7 71.0 2.69 9.33 35.13 0.80 1.55
34 0.1788 33 21.2 24.2 36.4 39.4 39.4 42.4 42.4 54.5 57.6 57.6 2.51 8.46 31.95 0.82 1.50
35 0.1839 33 27.3 36.4 39.4 45.5 45.5 45.5 45.5 48.5 51.5 51.5 2.52 9.15 41.60 0.80 1.50
36 0.1891 21 9.5 19.0 28.6 47.6 52.4 71.4 76.2 76.2 76.2 76.2 3.47 16.18 80.58 0.79 1.73
37 0.1942 37 18.9 24.3 35.1 37.8 43.2 45.9 62.2 70.3 70.3 73.0 2.97 15.47 100.14 0.83 1.56
38 0.1993 25 4.0 24.0 32.0 32.0 36.0 36.0 36.0 44.0 48.0 52.0 2.61 9.74 40.77 0.84 1.50
39 0.2045 33 30.3 42.4 51.5 54.5 57.6 60.6 69.7 69.7 72.7 72.7 3.58 20.82 150.98 0.77 1.73
40 0.2096 28 21.4 25.0 28.6 35.7 35.7 42.9 46.4 50.0 57.1 57.1 2.15 6.29 22.04 0.84 1.39
41 0.2148 29 17.2 37.9 48.3 69.0 72.4 72.4 72.4 79.3 79.3 86.2 2.77 11.50 55.59 0.83 1.54
42 0.2199 30 23.3 36.7 46.7 46.7 50.0 50.0 56.7 60.0 63.3 66.7 2.66 9.60 39.53 0.80 1.54
43 0.2250 33 18.2 21.2 27.3 36.4 45.5 54.5 60.6 66.7 72.7 72.7 3.36 20.07 147.71 0.81 1.65
44 0.2302 27 22.2 44.4 44.4 48.1 55.6 59.3 63.0 63.0 63.0 66.7 4.87 38.18 339.43 0.73 1.99
45 0.2353 31 45.2 48.4 54.8 61.3 61.3 61.3 64.5 67.7 74.2 74.2 3.33 16.76 100.09 0.76 1.70
46 0.2405 26 38.5 53.8 61.5 65.4 69.2 69.2 69.2 69.2 73.1 76.9 3.12 11.80 47.84 0.74 1.70
47 0.2456 27 22.2 40.7 44.4 48.1 48.1 48.1 55.6 59.3 63.0 66.7 2.32 7.18 26.99 0.82 1.46
48 0.2507 34 23.5 32.4 44.1 47.1 50.0 52.9 55.9 64.7 64.7 70.6 2.67 9.15 34.18 0.79 1.55
49 0.2559 26 15.4 26.9 38.5 38.5 42.3 42.3 46.2 46.2 53.8 57.7 1.94 4.74 13.26 0.86 1.34
50 0.2610 20 10.0 30.0 30.0 30.0 40.0 65.0 65.0 70.0 75.0 80.0 1.95 5.56 19.19 0.90 1.31
51 0.2662 41 24.4 24.4 41.5 43.9 51.2 56.1 61.0 63.4 65.9 68.3 2.54 8.71 34.75 0.82 1.51
52 0.2713 28 10.7 28.6 35.7 35.7 50.0 57.1 60.7 64.3 64.3 71.4 3.56 21.42 151.17 0.82 1.70
53 0.2764 18 11.1 27.8 50.0 50.0 55.6 61.1 61.1 61.1 66.7 72.2 2.68 9.91 41.78 0.82 1.54
54 0.2816 37 18.9 32.4 37.8 45.9 51.4 54.1 62.2 64.9 67.6 73.0 2.72 11.30 56.98 0.83 1.53
55 0.2867 25 8.0 20.0 32.0 36.0 44.0 48.0 52.0 52.0 68.0 72.0 2.57 11.67 66.71 0.86 1.46
56 0.2919 30 13.3 20.0 23.3 43.3 56.7 56.7 60.0 66.7 70.0 80.0 2.29 7.02 23.59 0.86 1.43
57 0.2970 26 19.2 30.8 42.3 57.7 61.5 65.4 65.4 69.2 69.2 73.1 5.10 42.84 410.44 0.74 2.03
58 0.3022 26 19.2 30.8 30.8 30.8 34.6 42.3 46.2 46.2 50.0 57.7 2.00 4.83 13.02 0.86 1.37
59 0.3073 35 22.9 37.1 45.7 54.3 57.1 57.1 60.0 65.7 68.6 68.6 2.30 6.69 22.06 0.82 1.46
60 0.3124 11 0.0 0.0 18.2 27.3 36.4 45.5 54.5 54.5 54.5 54.5 1.59 3.30 7.99 0.93 1.21
$$
For inline graphs use a Java browser
Totals of Observed Distributions (averages) :
1777 22.1 32.9 40.2 46.5 51.5 56.2 59.8 63.6 66.2 68.8 2.81 12.34 70.51 19.77 0.01
Cumulative Intensity Distribution
<param name="table" value="
$TABLE: Cumulative intensity distribution:
$GRAPHS
:Cumulative intensity distribution (Acentric and centric)
:N:1,2,3,4,5:
$$
Z Acent_theor Acent_obser Centric_theor Centric_obser $$
$$
0.0 0.0 0.0 0.0 0.0
0.1 9.5 8.1 24.8 22.1
0.2 18.1 16.5 34.5 32.9
0.3 25.9 25.3 41.6 40.2
0.4 33.0 32.4 47.3 46.5
0.5 39.3 38.8 52.1 51.5
0.6 45.1 44.7 56.1 56.2
0.7 50.3 50.3 59.7 59.8
0.8 55.1 55.3 62.9 63.6
0.9 59.3 59.3 65.7 66.2
1.0 63.2 63.3 68.3 68.8
$$
">For inline graphs use a Java browser
Mean Amplitude vs. Resolution
$TABLE: Amplitude analysis against resolution:
$GRAPHS:Mn(F) v. resolution:N:2,9::Mn(F/sd) v. resolution:N:2,12:
$$
Range 1/resol^2 Dmax Nref Mn(I) Mn(sd) Mn(I)/Mn(sd) Mn(I/sd) Mn(F) Mn(sd) Mn(F)/Mn(sd) Mn(F/sd) $$
$$
1 0.0091 10.47 51 61414.36 1241.66 49.46 40.92 164.65 2.09 78.73 81.80
2 0.0143 8.37 71 91486.56 1774.29 51.56 49.61 210.05 2.22 94.53 99.22
3 0.0194 7.18 80 50645.95 1054.60 48.02 43.68 153.50 1.87 82.01 87.35
4 0.0245 6.38 94 42564.46 924.78 46.03 39.15 139.73 1.91 73.28 78.23
5 0.0297 5.80 96 46650.86 1046.90 44.56 38.01 147.06 2.09 70.31 75.94
6 0.0348 5.36 116 69538.70 1648.92 42.17 39.59 182.91 2.39 76.63 79.10
7 0.0400 5.00 112 81110.66 1749.94 46.35 40.38 196.03 2.46 79.68 80.69
8 0.0451 4.71 123 134977.67 3160.46 42.71 40.17 250.18 3.17 79.02 80.26
9 0.0502 4.46 124 133320.52 3249.17 41.03 41.29 255.81 3.23 79.12 82.53
10 0.0554 4.25 127 150144.34 3605.96 41.64 41.25 274.09 3.42 80.15 82.43
11 0.0605 4.06 147 113686.96 2815.36 40.38 39.20 237.97 3.13 75.93 78.36
12 0.0657 3.90 150 102332.43 2572.75 39.78 35.90 217.68 3.11 70.08 71.71
13 0.0708 3.76 143 89563.48 2411.38 37.14 34.82 205.31 3.06 67.17 69.57
14 0.0760 3.63 156 93283.98 2514.40 37.10 33.09 208.73 3.21 65.04 66.10
15 0.0811 3.51 160 86878.22 2364.47 36.74 33.90 204.25 3.10 65.91 67.73
16 0.0862 3.41 157 80039.53 2193.36 36.49 32.60 195.80 3.17 61.78 65.12
17 0.0914 3.31 182 75000.02 2141.63 35.02 31.74 191.53 3.08 62.15 63.38
18 0.0965 3.22 174 51863.96 1619.99 32.01 28.50 157.85 2.91 54.21 56.94
19 0.1017 3.14 168 50532.73 1544.34 32.72 27.23 149.61 2.98 50.14 54.39
20 0.1068 3.06 180 35728.91 1189.56 30.04 26.22 131.97 2.76 47.74 52.36
21 0.1119 2.99 194 37481.50 1269.91 29.52 25.03 132.55 2.87 46.20 49.99
22 0.1171 2.92 174 30852.65 1118.53 27.58 24.52 124.34 2.76 44.99 48.93
23 0.1222 2.86 207 25794.86 1007.92 25.59 22.05 111.66 2.76 40.45 44.00
24 0.1274 2.80 191 25468.45 975.93 26.10 21.89 110.11 2.84 38.80 43.67
25 0.1325 2.75 192 28134.61 1086.28 25.90 22.25 115.92 2.86 40.59 44.42
26 0.1376 2.70 215 21084.51 905.17 23.29 19.64 99.87 3.00 33.23 39.15
27 0.1428 2.65 203 17685.89 792.01 22.33 18.68 92.08 2.86 32.21 37.26
28 0.1479 2.60 206 17804.46 833.81 21.35 18.05 91.88 2.94 31.27 36.01
29 0.1531 2.56 224 17346.94 788.51 22.00 18.50 91.68 2.85 32.18 36.87
30 0.1582 2.51 211 15401.37 756.90 20.35 17.10 85.64 2.89 29.65 34.09
31 0.1633 2.47 214 14682.15 749.09 19.60 16.93 84.59 2.94 28.77 33.76
32 0.1685 2.44 230 14412.30 737.27 19.55 16.80 84.46 2.83 29.86 33.48
33 0.1736 2.40 218 12207.82 708.81 17.22 14.21 74.85 3.16 23.71 28.29
34 0.1788 2.37 237 13523.99 738.70 18.31 15.58 80.59 2.97 27.11 31.07
35 0.1839 2.33 242 12212.34 707.84 17.25 14.30 75.22 3.15 23.89 28.49
36 0.1891 2.30 212 11170.01 662.23 16.87 14.29 73.14 2.94 24.84 28.45
37 0.1942 2.27 253 11016.71 677.59 16.26 13.77 72.91 3.07 23.75 27.40
38 0.1993 2.24 224 10708.62 695.23 15.40 13.22 70.94 3.13 22.69 26.32
39 0.2045 2.21 258 9451.47 619.55 15.26 12.73 66.82 3.19 20.93 25.30
40 0.2096 2.18 227 9628.95 637.36 15.11 13.02 68.57 3.09 22.16 25.95
41 0.2148 2.16 260 8445.28 595.66 14.18 12.29 64.61 3.14 20.59 24.47
42 0.2199 2.13 245 8879.34 632.84 14.03 11.97 65.53 3.28 20.00 23.80
43 0.2250 2.11 266 8136.84 634.58 12.82 11.09 62.19 3.45 18.03 22.09
44 0.2302 2.08 238 7251.48 601.56 12.05 10.37 58.29 3.56 16.37 20.65
45 0.2353 2.06 272 7040.25 588.62 11.96 10.19 57.67 3.53 16.34 20.30
46 0.2405 2.04 256 6504.81 566.86 11.48 10.07 56.11 3.52 15.93 20.04
47 0.2456 2.02 261 5852.24 558.27 10.48 9.25 53.33 3.59 14.86 18.39
48 0.2507 2.00 265 5006.40 539.51 9.28 8.10 48.75 3.80 12.82 16.08
49 0.2559 1.98 265 5423.16 544.09 9.97 8.94 52.02 3.57 14.58 17.75
50 0.2610 1.96 252 4938.00 532.90 9.27 8.08 48.57 3.76 12.93 16.04
51 0.2662 1.94 295 4292.36 523.72 8.20 7.16 44.45 4.06 10.95 14.22
52 0.2713 1.92 278 3550.47 490.03 7.25 6.51 41.58 3.94 10.54 12.83
53 0.2764 1.90 259 3238.72 457.11 7.09 6.43 39.67 3.90 10.17 12.76
54 0.2816 1.88 291 3314.88 491.61 6.74 6.18 39.94 4.17 9.57 12.20
55 0.2867 1.87 279 2650.94 442.74 5.99 5.54 35.61 4.14 8.60 11.00
56 0.2919 1.85 263 2317.04 441.36 5.25 4.85 32.80 4.43 7.40 9.60
57 0.2970 1.83 287 2151.30 418.56 5.14 4.60 31.68 4.21 7.52 9.19
58 0.3022 1.82 286 1866.03 415.73 4.49 4.21 29.59 4.47 6.62 8.30
59 0.3073 1.80 295 1760.56 412.23 4.27 3.98 28.75 4.45 6.46 7.86
60 0.3124 1.79 217 1707.91 469.64 3.64 3.68 28.90 5.01 5.77 7.16
$$
For inline graphs use a Java browser
TOTALS 12273 25621.18 958.38 26.73 16.98 92.59 3.35 27.62 33.85
Minimum F = 2.595
with SD = 1.906
Maximum F = 833.804
with SD = 13.619
Anisotropic Analysis: FALLOFF
ANALYSIS OF THE ANISOTROPY OF THE DATA ACCORDING TO THE FALLOFF PROCEDURE.
--------------------------------------------------------------------------
Direction 1 is perpendicular to b* and Direction 3
Direction 2 is along b*
Direction 3 is perpendicular to a* and b*
$TABLE: Anisotropy analysis (FALLOFF). Scale Xe1 :
$GRAPHS:Mn(F) v. resolution:A:1,2,3,4,5:: Mn(F/sd) v. resolution:A:1,6,7,8,9:: No. reflections v. resolution:A:1,10,11,12,13:
$$
1/resol^2 Mn(F(d1)) Mn(F(d2)) Mn(F(d3)) Mn(F(ov)) Mn(F/sd(d1)) Mn(F/sd(d2)) Mn(F/sd(d3)) Mn(F/sd(ov)) N(d1) N(d2) N(d3) N(ov)
$$
$$
0.00521 179.61 0.00 82.02 139.00 85.77 0.00 52.31 71.10 8 0 8 80
0.01041 146.21 123.54 130.33 160.91 87.48 53.45 56.28 74.29 72 104 80 456
0.01562 110.13 163.36 164.56 186.54 74.91 61.85 67.91 84.96 48 80 104 584
0.02083 121.09 137.57 84.88 129.91 90.65 56.10 56.36 74.72 72 112 96 688
0.02604 114.30 113.02 141.04 129.25 59.74 47.48 62.85 64.98 136 120 120 800
0.03124 190.21 111.66 193.19 163.12 89.56 47.13 68.02 71.89 96 120 128 840
0.03645 195.94 188.94 152.98 186.70 66.50 59.38 67.73 74.68 152 160 136 896
0.04166 168.33 201.46 174.81 204.64 89.72 49.95 65.26 74.27 112 136 152 936
0.04687 248.12 309.94 289.04 254.72 78.93 71.01 74.97 77.72 112 128 152 952
0.05207 266.18 277.58 179.95 247.94 85.11 55.86 60.04 73.01 120 184 168 1088
0.05728 290.82 265.48 217.69 260.72 85.24 57.90 67.39 74.96 192 136 168 1072
0.06249 245.20 246.22 201.11 233.51 70.23 59.47 65.02 73.06 128 168 152 1176
0.06769 223.37 177.11 215.58 193.27 73.47 50.37 68.02 64.22 144 184 184 1160
0.07290 217.49 215.62 215.18 224.93 71.00 56.31 57.03 66.95 240 152 200 1248
0.07811 208.94 183.91 172.95 194.43 61.14 43.72 52.36 59.55 144 192 160 1288
0.08332 271.37 223.36 172.39 206.81 70.80 50.79 60.91 65.49 136 192 216 1304
0.08852 166.08 159.00 155.65 181.19 58.14 45.12 52.60 59.76 200 208 168 1272
0.09373 178.52 149.44 181.54 177.63 58.59 40.97 63.81 58.73 248 200 216 1472
0.09894 209.99 118.58 118.88 152.75 51.91 35.35 41.82 50.52 144 216 192 1400
0.10415 127.15 123.79 130.18 137.65 52.82 39.16 46.78 50.74 144 216 240 1472
0.10935 101.88 143.15 127.08 125.30 44.82 37.35 42.78 47.32 272 192 232 1488
0.11456 133.26 149.09 92.16 126.20 48.50 43.69 37.31 46.24 248 256 192 1536
0.11977 114.07 119.66 111.52 110.19 42.71 38.31 41.46 42.42 120 176 232 1528
0.12497 85.18 113.42 120.24 113.42 33.27 33.15 45.03 42.76 136 240 208 1464
0.13018 99.82 131.70 114.58 114.24 39.85 40.38 41.95 41.71 272 272 248 1752
0.13539 91.18 107.43 73.16 98.47 36.27 30.30 29.79 37.24 248 224 216 1616
0.14060 78.95 120.35 95.49 96.43 32.03 38.92 36.19 36.96 208 224 288 1608
0.14580 60.96 104.87 87.27 93.92 26.96 33.43 34.73 35.95 136 240 208 1624
0.15101 87.31 84.99 92.69 88.91 35.68 25.72 33.99 34.04 248 248 296 1736
0.15622 72.34 85.74 85.36 85.95 33.26 29.04 34.38 32.92 240 280 200 1800
0.16143 64.12 85.26 82.30 83.09 25.65 26.14 31.49 32.15 264 240 304 1776
0.16663 82.72 88.96 96.62 83.74 29.11 28.18 37.13 31.94 200 264 256 1880
0.17184 62.30 86.79 94.61 80.63 20.54 28.25 30.29 28.94 184 248 256 1680
0.17705 78.20 89.78 74.15 77.89 26.91 26.15 27.17 28.75 216 288 248 1880
0.18225 73.63 91.19 69.11 77.07 30.14 29.27 26.26 28.53 272 256 296 1936
0.18746 72.20 80.11 87.66 76.30 27.37 24.66 30.65 27.82 256 264 264 1832
0.19267 63.16 77.98 57.77 71.11 23.98 22.26 22.69 25.89 240 296 280 1896
0.19788 60.37 86.18 81.93 75.43 19.56 25.80 22.03 25.98 176 304 280 1904
0.20308 63.03 76.39 65.50 66.60 23.92 22.88 23.20 24.06 240 240 288 2072
0.20829 61.21 60.72 64.83 66.52 23.32 17.89 25.85 24.97 232 272 272 1880
0.21350 68.25 63.93 55.10 63.09 26.78 18.93 19.55 22.85 264 344 320 2144
0.21871 67.00 78.34 62.87 65.25 21.80 23.31 23.13 23.08 256 256 280 1872
0.22391 54.12 70.01 73.81 63.07 19.25 21.88 22.90 21.91 256 272 280 2088
0.22912 64.05 74.31 55.53 59.61 21.26 16.57 18.52 19.38 192 296 336 2008
0.23433 57.21 56.89 63.21 58.09 19.46 15.98 23.16 20.20 216 360 248 2232
0.23953 56.70 50.39 57.53 54.21 20.00 14.80 18.78 18.84 240 264 384 2072
0.24474 51.28 53.36 57.57 52.41 18.33 14.19 18.98 17.64 264 288 312 2128
0.24995 49.69 55.90 45.62 50.19 14.16 15.01 13.79 16.17 264 312 240 2064
0.25516 47.16 48.18 59.33 50.52 15.23 13.20 18.29 16.52 240 328 376 2216
0.26036 41.76 50.43 49.35 48.25 13.93 12.70 16.23 15.77 216 280 304 2056
0.26557 47.98 47.22 47.63 44.51 16.18 10.50 14.53 13.61 224 360 320 2336
0.27078 48.67 45.60 36.46 41.84 15.79 11.59 9.79 12.56 256 336 320 2280
0.27599 35.05 46.94 37.14 39.45 10.85 11.40 11.05 12.35 224 288 296 2112
0.28119 39.12 41.69 35.86 39.05 13.20 10.74 9.75 11.54 232 272 352 2280
0.28640 35.72 38.65 40.65 35.90 11.44 9.20 12.62 10.71 264 336 336 2296
0.29161 29.31 34.16 31.13 32.38 9.15 7.90 8.46 9.36 296 312 336 2152
0.29681 26.60 37.43 32.60 31.48 7.26 8.92 9.22 8.92 208 320 336 2304
0.30202 28.19 41.39 28.21 30.13 8.61 9.04 7.67 8.15 200 344 336 2288
0.30723 25.51 34.57 27.73 28.02 6.65 7.36 7.07 7.39 248 336 328 2424
0.31244 19.28 35.55 27.69 28.70 4.43 8.36 6.06 6.99 120 256 264 1760
$$
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Average F (d1 d2 d3) + overall average: 97.34 99.06 92.05 93.96
number A-AX reflections less than 30.0 degrees from dir1 11736
number B-AX reflections less than 30.0 degrees from dir2 14192
number C-AX reflections less than 30.0 degrees from dir3 14408
number overall reflections 98184
TRUNCATE: Normal termination Times: User: 0.3s System: 0.0s Elapsed: 0:00
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Generated for you by baubles 0.0.5 on Thu Dec 20 16:04:17 2007