#CCP4I VERSION CCP4Interface 1.4.4.2
#CCP4I SCRIPT LOG scala
#CCP4I DATE 29 Nov 2007 21:03:26
#CCP4I USER pre
#CCP4I PROJECT Gamma
#CCP4I JOB_ID 57
#CCP4I SCRATCH /tmp/pre
#CCP4I HOSTNAME macf32-6.local
#CCP4I PID 5879
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### 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
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
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)
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)
______________________________________________________________
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)
______________________________________________________________
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)
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
Axial reflections
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
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
TRUNCATE
###############################################################
###############################################################
###############################################################
### 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
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)
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
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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)
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)
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
Mean Amplitude vs. Resolution
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*
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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* Information from CCP4Interface script
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Renaming file /Users/pre/Projects/Xtal/Temp/Gamma_57_3_mtz_xe1a.tmp to
/Users/pre/Projects/Xtal/Temp/GearXe1a_scala1.mtz
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#CCP4I TERMINATION STATUS 1
#CCP4I TERMINATION TIME 29 Nov 2007 21:03:59
#CCP4I TERMINATION OUTPUT_FILES /Users/pre/Projects/Gamma/Gamma_57.scala Gamma /Users/pre/Projects/Gamma/Gamma_57_rogues.log Gamma /Users/pre/Projects/Gamma/Gamma_57_normplot.xmgr Gamma /Users/pre/Projects/Gamma/Gamma_57_anomplot.xmgr Gamma /Users/pre/Projects/Gamma/Gamma_57_surface_plot.plt Gamma /Users/pre/Projects/Gamma/Gamma_57_rogueplot.xmgr Gamma /Users/pre/Projects/Gamma/Gamma_57_correlplot.xmgr Gamma /Users/pre/Projects/Gamma/Gamma_57_xe1a.scala.cif Gamma /Users/pre/Projects/Gamma/Gamma_57_xe1a.truncate.cif Gamma
#CCP4I MESSAGE Task completed successfully