The logfile is composed of output from the following programs:
CCP4i: Sorting input MTZ file /home/pjx/PROJECTS/myProject/aucn.mtz
Current view: summary only [Show full logfile] [Hide logfile]
Current view: full logfile [Show logfile summary] [Hide logfile]
############################################################### ############################################################### ############################################################### ### CCP4 6.0: SORTMTZ version 6.0 : 06/09/05## ############################################################### User: pjx Run date: 13/ 7/2007 Run time: 17:09:59 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.
Contents
Command Input Input File Details Output File Details
Header Information for Output MTZ File
Command Input ASCEND/DESCEND SORT KEYS
Data line--- ASCEND Data line--- H K L M/ISYM BATCH
Input File Details
OPENED INPUT MTZ FILE
Logical Name: /home/pjx/PROJECTS/myProject/aucn.mtz Filename: /home/pjx/PROJECTS/myProject/aucn.mtz
* Title:
Processing data (images 4-13) collected on 9.6 with aucn soak...
* Base dataset:
0 HKL_base
HKL_base
HKL_base
* Number of Datasets = 1
* Dataset ID, project/crystal/dataset names, cell dimensions, wavelength:
1 DMSO
DMSO
red_aucn
88.9100 88.9100 229.2200 90.0000 90.0000 90.0000
0.00000
* Number of Columns = 16
* Number of Reflections = 9478
* Missing value set to NaN in input mtz file
* Number of Batches = 6
* 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)
88.9100 88.9100 229.2200 90.0000 90.0000 90.0000
* Resolution Range :
0.00080 0.11111 ( 35.267 - 3.000 A )
* Sort Order :
0 0 0 0 0
* Space group = 'P4122' (number 91)
5 sort keys, in columns 1 2 3 4 5
Output File Details
9478 records passed to sort
Header Information For Output MTZ File
WRITTEN OUTPUT MTZ FILE
Logical Name: /home/pjx/PROJECTS/myProject/aucn_sorted.mtz Filename: /home/pjx/PROJECTS/myProject/aucn_sorted.mtz
* Title:
Processing data (images 4-13) collected on 9.6 with aucn soak...
* Base dataset:
0 HKL_base
HKL_base
HKL_base
* Number of Datasets = 1
* Dataset ID, project/crystal/dataset names, cell dimensions, wavelength:
1 DMSO
DMSO
red_aucn
88.9100 88.9100 229.2200 90.0000 90.0000 90.0000
0.00000
* Number of Columns = 16
* Number of Reflections = 9478
* Missing value set to NaN in input mtz file
* Number of Batches = 6
* 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)
88.9100 88.9100 229.2200 90.0000 90.0000 90.0000
* Resolution Range :
0.00080 0.11111 ( 35.272 - 3.000 A )
* Sort Order :
1 2 3 4 5
* Space group = 'P4122' (number 91)
9478 records output
SORTMTZ: Normal termination Times: User: 0.1s System: 0.0s Elapsed: 0:00
Current view: summary only [Show full logfile] [Hide logfile]
Current view: full logfile [Show logfile summary] [Hide logfile]
|
>>> Scales v rotation range, red_aucn Analysis against Batch, red_aucn Analysis against resolution , red_aucn Analysis against intensity, red_aucn Completeness, multiplicity, Rmeas v. resolution, red_aucn Correlations within dataset, red_aucn Run 1, standard deviation v. Intensity, red_aucn |
Current view: summary only [Show full logfile] [Hide logfile]
Current view: full logfile [Show logfile summary] [Hide logfile]
############################################################### ############################################################### ############################################################### ### CCP4 6.0: Scala version 6.0 : ## ############################################################### User: pjx Run date: 13/ 7/2007 Run time: 17:10:00 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: 3.2.32 *
* Date : 16/05/2007 *
* *
* 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: /home/pjx/PROJECTS/myProject/aucn_sorted.mtz
* Title:
Processing data (images 4-13) collected on 9.6 with aucn soak...
* Base dataset:
0 HKL_base
HKL_base
HKL_base
* Number of Datasets = 1
* Dataset ID, project/crystal/dataset names, cell dimensions, wavelength:
1 DMSO
DMSO
red_aucn
88.9100 88.9100 229.2200 90.0000 90.0000 90.0000
0.00000
* Number of Columns = 16
* Number of Reflections = 9478
* Missing value set to NaN in input mtz file
* Number of Batches = 6
* 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)
88.9100 88.9100 229.2200 90.0000 90.0000 90.0000
* Resolution Range :
0.00080 0.11111 ( 35.267 - 3.000 A )
* Sort Order :
1 2 3 4 5
* Space group = 'P4122' (number 91)
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: /home/pjx/CCP4I_uWORKSHOP/ccp4/lib/data/syminfo.lib
Reciprocal space symmetry:
Space group: "P 41 2 2" Point group: "PG422" Laue group: "4/mmm"
Reference asymmetric unit: "h>=k and k>=0 and l>=0"
(change of basis may be applied)
Spacegroup 91 "P 41 2 2"
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 -k,+h,+l 7 +k,-h,+l
ISYM 9 -h,+k,-l 11 +h,-k,-l 13 +k,+h,-l 15 -k,-h,-l
Bijvoet negative
ISYM ISYM ISYM ISYM
ISYM 2 -h,-k,-l 4 +h,+k,-l 6 +k,-h,-l 8 -k,+h,-l
ISYM 10 +h,-k,+l 12 -h,+k,+l 14 -k,-h,+l 16 +k,+h,+l
Data line--- title Example run with aucn data
Data line--- name project DMSO crystal DMSO dataset red_aucn
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 5 secondary 6 bfactor ON BROTATION SPACING 20
Data line--- UNFIX V
Data line--- FIX A0
Data line--- UNFIX A1
Data line--- initial MEAN
Data line--- tie surface 0.001
Data line--- tie bfactor 0.3
Data line--- cycles 10 converge 0.3 reject 2
Data line--- output AVERAGE
Data line--- print brief 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 "/home/pjx/PROJECTS/myProject/aucn_sorted.mtz" HKLOUT "/tmp/pjx/PROJECT_155_2_mtz.tmp" SCALES "/home/pjx/PROJECTS/myProject/PROJECT_155.scala" ROGUES "/home/pjx/PROJECTS/myProject/PROJECT_155_rogues.log" NORMPLOT "/home/pjx/PROJECTS/myProject/PROJECT_155_normplot.xmgr" ANOMPLOT "/home/pjx/PROJECTS/myProject/PROJECT_155_anomplot.xmgr" PLOT "/home/pjx/PROJECTS/myProject/PROJECT_155_surface_plot.plt" CORRELPLOT "/home/pjx/PROJECTS/myProject/PROJECT_155_correlplot.xmgr" ROGUEPLOT "/hom
Comment line--- ################################################
Input keyworded commands (click for documentation):
TITLE
Example run with aucn data
NAME
project DMSO crystal DMSO dataset red_aucn
EXCLUDE
EMAX 10.0
PARTIALS
check test 0.95 1.05 nogap
INTENSITIES
PROFILE PARTIALS
FINAL
PARTIALS
SCALES
rotation SPACING 5 secondary 6 bfactor ON BROTATION SPACING 20
UNFIX
V
FIX
A0
UNFIX
A1
INITIAL
MEAN
TIE
surface 0.001
TIE
bfactor 0.3
CYCLES
10 converge 0.3 reject 2
OUTPUT
AVERAGE
PRINT
brief nooverlap
RSIZE
80
Contents
Final scale factors
Scale factors by batch
Agreement by batch
Agreement by resolution
Agreement by intensity
Completeness & multiplicity
Axial reflections
Analysis of standard deviations
Run number 1 consists of batches :-
5 6 7 8 9 10
===== Dataset: DMSO/DMSO/red_aucn
Run(s): 1
* Wavelength and cell extracted from Batch headers, with rms variation:
* Wavelength: 0.880000 Cell: 88.908 88.908 229.217 90.000 90.000 90.000
* rms 0.000000 rms 0.004 0.004 0.005 0.000 0.000 0.000
Wavelength: 0.880000 Cell: 88.908 88.908 229.217 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: 35.2673 3.0001
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 |--
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
*** WARNING: only one B-factor for sole run, B-factor refinement switched off ***
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: DMSO/DMSO/red_aucn
Relative B-factor: 0 factors at intervals of 1.00 on rotation
Scales:
Along rotation axis: 2 scales at intervals of 5.00
No variation of scale with detector coordinate
Spherical harmonic correction on SECONDARY beam direction in camera frame, l-order 6 non-centrosymmetric
===========================================
SURFACE parameters will be TIED to zero (ie restrained to a spherical correction)
with a standard deviation of 0.0010, number of ties = 48
Working array size = 53
--- WARNING ---: partials with different detector coordinates: batch = 8 1.4 0.2 | batch = 9 1.4 0.2
--- WARNING ---: partials with different detector coordinates: batch = 9 1.4 0.2 | batch = 10 1.4 0.2
--- WARNING ---: partials with different detector coordinates: batch = 5 1.4 0.3 | batch = 6 1.4 0.3
--- WARNING ---: partials with different detector coordinates: batch = 6 1.4 0.3 | batch = 7 1.4 0.3
--- WARNING ---: partials with different detector coordinates: batch = 5 1.7 0.3 | batch = 6 1.7 0.3
--- WARNING ---: partials with different detector coordinates: batch = 6 1.7 0.3 | batch = 7 1.7 0.3
--- WARNING ---: partials with different detector coordinates: batch = 8 1.4 0.2 | batch = 9 1.4 0.2
--- WARNING ---: partials with different detector coordinates: batch = 9 1.4 0.2 | batch = 10 1.4 0.2
--- WARNING ---: partials with different detector coordinates: batch = 8 1.3 0.2 | batch = 9 1.3 0.2
--- WARNING ---: partials with different detector coordinates: batch = 9 1.3 0.2 | batch = 10 1.3 0.2
--- WARNING ---: partials with different detector coordinates: batch = 6 1.7 0.2 | batch = 7 1.7 0.2
--- WARNING ---: partials with different detector coordinates: batch = 7 1.7 0.2 | batch = 8 1.7 0.2
--- WARNING ---: partials with different detector coordinates: batch = 9 1.7 0.2 | batch = 10 1.7 0.2
--- WARNING ---: partials with different detector coordinates: batch = 5 1.7 0.3 | batch = 6 1.7 0.3
--- WARNING ---: partials with different detector coordinates: batch = 5 1.4 0.3 | batch = 6 1.4 0.3
--- WARNING ---: partials with different detector coordinates: batch = 5 1.8 0.3 | batch = 6 1.8 0.3
--- WARNING ---: partials with different detector coordinates: batch = 6 1.8 0.3 | batch = 7 1.8 0.3
--- WARNING ---: partials with different detector coordinates: batch = 6 1.3 0.2 | batch = 7 1.3 0.2
--- WARNING ---: partials with different detector coordinates: batch = 7 1.3 0.2 | batch = 8 1.3 0.2
--- WARNING ---: partials with different detector coordinates: batch = 8 1.3 0.2 | batch = 9 1.3 0.2
--- WARNING ---: partials with different detector coordinates: batch = 7 1.3 0.2 | batch = 8 1.3 0.2
--- WARNING ---: partials with different detector coordinates: batch = 9 1.8 0.2 | batch = 10 1.8 0.2
--- WARNING ---: partials with different detector coordinates: batch = 7 1.8 0.2 | batch = 8 1.8 0.2
--- WARNING ---: partials with different detector coordinates: batch = 8 1.8 0.2 | batch = 9 1.8 0.2
--- WARNING ---: partials with different detector coordinates: batch = 9 1.8 0.2 | batch = 10 1.8 0.2
--- WARNING ---: partials with different detector coordinates: batch = 5 1.8 0.2 | batch = 6 1.8 0.2
--- WARNING ---: partials with different detector coordinates: batch = 6 1.8 0.2 | batch = 7 1.8 0.2
--- WARNING ---: partials with different detector coordinates: batch = 7 1.8 0.2 | batch = 8 1.8 0.2
--- WARNING ---: partials with different detector coordinates: batch = 5 1.3 0.3 | batch = 6 1.3 0.3
--- WARNING ---: partials with different detector coordinates: batch = 6 1.3 0.3 | batch = 7 1.3 0.3
--- WARNING ---: partials with different detector coordinates: batch = 6 1.3 0.2 | batch = 7 1.3 0.2
--- WARNING ---: partials with different detector coordinates: batch = 7 1.3 0.2 | batch = 8 1.3 0.2
--- WARNING ---: partials with different detector coordinates: batch = 7 1.3 0.2 | batch = 8 1.3 0.2
--- WARNING ---: partials with different detector coordinates: batch = 5 1.8 0.3 | batch = 6 1.8 0.2
--- WARNING ---: partials with different detector coordinates: batch = 6 1.8 0.2 | batch = 7 1.8 0.3
--- WARNING ---: partials with different detector coordinates: batch = 7 1.8 0.2 | batch = 8 1.8 0.2
--- WARNING ---: partials with different detector coordinates: batch = 8 1.8 0.2 | batch = 9 1.8 0.2
--- WARNING ---: partials with different detector coordinates: batch = 5 1.9 0.2 | batch = 6 1.9 0.2
--- WARNING ---: partials with different detector coordinates: batch = 6 1.9 0.2 | batch = 7 1.9 0.2
--- WARNING ---: partials with different detector coordinates: batch = 7 1.8 0.2 | batch = 8 1.8 0.2
--- WARNING ---: partials with different detector coordinates: batch = 6 1.8 0.2 | batch = 7 1.8 0.2
--- WARNING ---: partials with different detector coordinates: batch = 7 1.8 0.2 | batch = 8 1.8 0.2
Note that the number of ranges is one less than the number of scale factors
Initial scales for run 1
1.0000 1.0000
===== Cycle 1 =====
Residual Sum( w Del**2) = 0.408E+05, restraint residual = 0.00 , total residual = 0.597E+05
Sum( w Del**2) / (m-n) = 9.158
2 eigenvalues filtered out, smallest = -0.202E-09, largest filtered = 0.614 Damping factor = 0.000
4503 observations used from 2231 independent reflections
Whole reflections rejected (all observations):
289 too weak
0 outliers
B-factors normalised on point 0 in run 1
Mean and maximum shift/sd : 2.629 46.506 (parameter 2 K1.2.1 )
FORMATTED UNKNOWN file opened on unit 1
Logical name: SCALES, Filename: /home/pjx/PROJECTS/myProject/PROJECT_155.scala
===== Cycle 2 =====
Residual Sum( w Del**2) = 0.718E+04, restraint residual = 0.232E+10, total residual = 0.233E+05
Sum( w Del**2) / (m-n) = 1.892
2 eigenvalues filtered out, smallest = 0.238E-02, largest filtered = 0.661 Damping factor = 0.000
3842 observations used from 1909 independent reflections
Whole reflections rejected (all observations):
289 too weak
322 outliers
B-factors normalised on point 0 in run 1
Mean and maximum shift/sd : 1.241 9.436 (parameter 2 K1.2.1 )
===== Cycle 3 =====
Residual Sum( w Del**2) = 0.704E+04, restraint residual = 0.180E+10, total residual = 0.230E+05
Sum( w Del**2) / (m-n) = 1.879
2 eigenvalues filtered out, smallest = 0.183E-02, largest filtered = 0.651 Damping factor = 0.000
3796 observations used from 1886 independent reflections
Whole reflections rejected (all observations):
289 too weak
345 outliers
B-factors normalised on point 0 in run 1
Mean and maximum shift/sd : 0.301 5.640 (parameter 2 K1.2.1 )
===== Cycle 4 =====
Residual Sum( w Del**2) = 0.716E+04, restraint residual = 0.163E+10, total residual = 0.231E+05
Sum( w Del**2) / (m-n) = 1.912
2 eigenvalues filtered out, smallest = 0.175E-02, largest filtered = 0.653 Damping factor = 0.000
3797 observations used from 1886 independent reflections
Whole reflections rejected (all observations):
289 too weak
345 outliers
B-factors normalised on point 0 in run 1
Mean and maximum shift/sd : 0.115 2.205 (parameter 2 K1.2.1 )
===== Cycle 5 =====
Residual Sum( w Del**2) = 0.714E+04, restraint residual = 0.157E+10, total residual = 0.230E+05
Sum( w Del**2) / (m-n) = 1.911
2 eigenvalues filtered out, smallest = 0.170E-02, largest filtered = 0.656 Damping factor = 0.000
3789 observations used from 1882 independent reflections
Whole reflections rejected (all observations):
289 too weak
349 outliers
B-factors normalised on point 0 in run 1
Mean and maximum shift/sd : 0.057 1.014 (parameter 2 K1.2.1 )
===== Cycle 6 =====
Residual Sum( w Del**2) = 0.710E+04, restraint residual = 0.153E+10, total residual = 0.230E+05
Sum( w Del**2) / (m-n) = 1.904
2 eigenvalues filtered out, smallest = 0.167E-02, largest filtered = 0.659 Damping factor = 0.000
3781 observations used from 1878 independent reflections
Whole reflections rejected (all observations):
289 too weak
353 outliers
B-factors normalised on point 0 in run 1
Mean and maximum shift/sd : 0.050 0.769 (parameter 2 K1.2.1 )
===== Cycle 7 =====
Residual Sum( w Del**2) = 0.714E+04, restraint residual = 0.151E+10, total residual = 0.230E+05
Sum( w Del**2) / (m-n) = 1.913
2 eigenvalues filtered out, smallest = 0.159E-02, largest filtered = 0.659 Damping factor = 0.000
3783 observations used from 1879 independent reflections
Whole reflections rejected (all observations):
289 too weak
352 outliers
B-factors normalised on point 0 in run 1
Mean and maximum shift/sd : 0.031 0.553 (parameter 2 K1.2.1 )
===== Cycle 8 =====
Residual Sum( w Del**2) = 0.712E+04, restraint residual = 0.149E+10, total residual = 0.230E+05
Sum( w Del**2) / (m-n) = 1.910
2 eigenvalues filtered out, smallest = 0.157E-02, largest filtered = 0.660 Damping factor = 0.000
3779 observations used from 1877 independent reflections
Whole reflections rejected (all observations):
289 too weak
354 outliers
B-factors normalised on point 0 in run 1
Mean and maximum shift/sd : 0.021 0.333 (parameter 2 K1.2.1 )
===== Cycle 9 =====
Residual Sum( w Del**2) = 0.712E+04, restraint residual = 0.148E+10, total residual = 0.229E+05
Sum( w Del**2) / (m-n) = 1.909
2 eigenvalues filtered out, smallest = 0.155E-02, largest filtered = 0.661 Damping factor = 0.000
3777 observations used from 1876 independent reflections
Whole reflections rejected (all observations):
289 too weak
355 outliers
B-factors normalised on point 0 in run 1
Mean and maximum shift/sd : 0.012 0.167 (parameter 2 K1.2.1 )
=== Shifts for cycle 9
Run number 1
Parameter: K1.1.1 K1.2.1 Y1.1 Y1.2 Y1.3 Y1.4 Y1.5 Y1.6 Y1.7 Y1.8
Old value: 1.000 1.430 -0.002 0.002 0.000 -0.004 0.003 0.001 -0.002 0.002
Shift : 0.000 -0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
New value: 1.000 1.429 -0.002 0.002 0.000 -0.004 0.003 0.001 -0.002 0.002
Error : 0.002 0.005 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001
Number : 3777 3777 3777 3777 3777 3777 3777 3777 3777 3777
Parameter: Y1.9 Y1.10 Y1.11 Y1.12 Y1.13 Y1.14 Y1.15 Y1.16 Y1.17 Y1.18
Old value: -0.006 0.004 0.003 -0.004 0.002 -0.001 -0.001 -0.009 0.004 0.006
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 0.004 0.003 -0.004 0.002 -0.001 -0.001 -0.009 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 : 3777 3777 3777 3777 3777 3777 3777 3777 3777 3777
Parameter: Y1.19 Y1.20 Y1.21 Y1.22 Y1.23 Y1.24 Y1.25 Y1.26 Y1.27 Y1.28
Old value: -0.006 0.003 -0.003 -0.002 0.003 -0.001 -0.012 0.003 0.011 -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 0.003 -0.003 -0.002 0.003 -0.001 -0.012 0.003 0.011 -0.007
Error : 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001
Number : 3777 3777 3777 3777 3777 3777 3777 3777 3777 3777
Parameter: Y1.29 Y1.30 Y1.31 Y1.32 Y1.33 Y1.34 Y1.35 Y1.36 Y1.37 Y1.38
Old value: 0.004 -0.003 -0.005 0.006 -0.002 0.001 0.002 -0.014 0.001 0.016
Shift : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
New value: 0.004 -0.003 -0.005 0.006 -0.002 0.001 0.002 -0.014 0.001 0.016
Error : 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001
Number : 3777 3777 3777 3777 3777 3777 3777 3777 3777 3777
Parameter: Y1.39 Y1.40 Y1.41 Y1.42 Y1.43 Y1.44 Y1.45 Y1.46 Y1.47 Y1.48
Old value: -0.006 0.006 -0.003 -0.009 0.008 -0.002 0.002 0.004 -0.004 0.001
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 0.006 -0.003 -0.009 0.008 -0.002 0.002 0.004 -0.004 0.001
Error : 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001
Number : 3777 3777 3777 3777 3777 3777 3777 3777 3777 3777
Final scale factors
************************************************************************************************************************
Final scale factors:
====================
============ Run 1 =============
Relative B-factors:
Scales -- smoothed, individual, (sd):
1 2
1.088 1.281
1.000 1.429
(0.002) (0.005)
Rotation 343.00 348.00
Spherical harmonic expansion coefficients in SECONDARY beam frame
-0.002 0.002 0.000 -0.004 0.003 0.001 -0.002 0.002 -0.006 0.004
0.003 -0.004 0.002 -0.001 -0.001 -0.009 0.004 0.006 -0.006 0.003
-0.003 -0.002 0.003 -0.001 -0.012 0.003 0.011 -0.007 0.004 -0.003
-0.005 0.006 -0.002 0.001 0.002 -0.014 0.001 0.016 -0.006 0.006
-0.003 -0.009 0.008 -0.002 0.002 0.004 -0.004 0.001
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)
Intensity bins, WILSON mode, mid-bin intensity = 3092.
Outliers with two observations will be kept
===========================
Normal probability analysis
====== Run number: 1, Fulls ======
Number Slope Intercept
All data: 4652 3.114 0.020
Data within expected delta 0.90: 2940 2.640 0.013
====== Run number: 1, Partials ======
Number Slope Intercept
All data: 5089 3.077 0.020
Data within expected delta 0.90: 3215 2.598 0.006
Update of SDcorrection parameters:
Fulls Partials
initial values: 1.0000 0.0000 0.0200 1.0000 0.0000 0.0200
changed to: 2.6404 2.5977
==========================================
================================================================================
================================================================================
================================================================================
------ Final Pass for statistics of merging ------
================================================================================
================================================================================
================================================================================
FORMATTED UNKNOWN file opened on unit 15
Logical name: ROGUES, Filename: /home/pjx/PROJECTS/myProject/PROJECT_155_rogues.log
FORMATTED UNKNOWN file opened on unit 8
Logical name: NORMPLOT, Filename: /home/pjx/PROJECTS/myProject/PROJECT_155_normplot.xmgr
FORMATTED UNKNOWN file opened on unit 12
Logical name: ROGUEPLOT, Filename: /home/pjx/PROJECTS/myProject/PROJECT_155_rogueplot.xmgr
******************************************************************************** ******************************************************************************** Statistics for all datasets FORMATTED UNKNOWN file opened on unit 10
Logical name: CORRELPLOT, Filename: /home/pjx/PROJECTS/myProject/PROJECT_155_correlplot.xmgr
WRITTEN OUTPUT MTZ FILE
Logical Name: HKLOUT Filename: /tmp/pjx/PROJECT_155_2_mtz.tmp
* Title:
Example run with aucn data
* Base dataset:
0 HKL_base
HKL_base
HKL_base
* Number of Datasets = 1
* Dataset ID, project/crystal/dataset names, cell dimensions, wavelength:
1 DMSO
DMSO
red_aucn
88.9083 88.9083 229.2167 90.0000 90.0000 90.0000
0.88000
* Number of Columns = 9
* Number of Reflections = 6645
* 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)
88.9083 88.9083 229.2167 90.0000 90.0000 90.0000
* Resolution Range :
0.00080 0.11111 ( 35.272 - 3.000 A )
* Sort Order :
1 2 3 4 5
* Space group = 'P4122' (number 91)
Number of observations read : 9478
Number of unique reflections read : 6775
Number of observations output : 6645
Number of outliers rejected : 10
Number of observations rejected on Emax limit : 0
Number of observations outside resolution limits : 0
(observations outside resolution limits are omitted from the output file)
Statistics below are accumulated from:- 2520 unique reflections, 5079 observations
(of which 4643 are fully recorded, 436 are summed partials, 0 are scaled partials)
this excludes 4125 good observations measured once only
Maximum number of parts in a partially recorded reflection: 4
3 partial sets with gaps
181 partial sets with total fraction too small
3 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 5 6 7 8 9 10
dmax
9.49 1.11 1.15 1.20 1.27 1.31 1.36
6.71 1.11 1.16 1.21 1.26 1.32 1.36
5.48 1.13 1.15 1.21 1.26 1.32 1.36
4.74 1.11 1.17 1.20 1.26 1.31 1.36
4.24 1.12 1.16 1.21 1.26 1.31 1.36
3.87 1.13 1.16 1.20 1.27 1.31 1.36
3.59 1.12 1.16 1.21 1.25 1.31 1.35
3.35 1.13 1.16 1.21 1.27 1.30 1.37
3.16 1.12 1.17 1.20 1.26 1.31 1.35
3.00 1.13 1.16 1.22 1.25 1.32 1.34
Overall 1.12 1.16 1.21 1.26 1.31 1.36
Spherical harmonic absorption correction(SECONDARY or ABSORPTION) for run 1
Minimum and maximum values: 0.873 1.089
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 0.982 0.931 0.927
20.0 1.005 1.026 1.024
Scale factors by batch
Scale factors analysed by Batch for each run
============================================
Note that 0k below is calculated for the centre of each rotation range,
at theta = 0 (for the B-factor) and at the centre of the detector:
This will be inappropriate if the detector is not centred on the beam, and the scale varies across the detector
Mn(k) is average applied scale, including any input scale
0k is the scale calculated from this scaling run
Bfactor and mean scale Mn(k) for each rotation range
$TABLE:>> Scales v rotation range, red_aucn :
$GRAPHS:Mn(k) & 0k (at theta = 0) v range:N:1,6,7:
:B v range:A:1,5:
:Number rejected v range:N:1,9: $$
N Run.Rot MidPhi Batch Bfactor Mn(k) 0k Number NumReject $$ $$
1 1.1 343.50 5 0.000 1.1210 1.1026 1613 2
2 1.2 344.50 6 0.000 1.1604 1.1370 1538 1
3 1.3 345.50 7 0.000 1.2063 1.1766 1544 1
4 1.4 346.50 8 0.000 1.2592 1.2191 1596 4
5 1.5 347.50 9 0.000 1.3126 1.2613 1533 1
6 1.6 348.50 10 0.000 1.3550 1.3000 1380 1
$$
">For inline graphs use a Java browser
Total 0.000 1.2329 1.1994 9204 10
Bfactor Mn(k) 0k Number NumReject
Agreement by batch
Agreement between batches
-------------------------
RMS scatters are shown as SIGMA and SIGM0 for differences
from Mn(I+),Mn(I-) and Mn(Imean) respectively.
Rmerge in this table is the difference from Mn(Imean),
but in later tables Rmerge is the difference from Mn(I+),Mn(I-).
NFR,NPR count those (mixed & unmixed sets) included in SIGMA
NR those in SIGM0 and Rmerge
(mixed & unmixed FULLY/PARTIAL SETS)
NBREJ number of reflections rejected for bad agreement
NBRJM number of reflections rejected for M .gt. 1
(neither valid fully nor partial)
$TABLE : Analysis against Batch, red_aucn :
$GRAPHS :Rmerge v Batch :N:1,9: :Imean & RMS Scatter:N:1,3,4,7: :Imean/RMS scatter:N:1,8:
:Number of rejections v Batch:N:1,11,12: $$
N_batch Batch_number Mn(Imean) Scatter_from_I+/-
Number_of_fulls Number_of_partials Scatter_from_Imean Imean/Scatter_from_Imean Rmerge
Number_in_Rmerge Number_rejected Number_invalid Fraction_rejected $$
N BATCH Mn(Imean) SIGMA NFR NPR SIGM0 Imean/SIGM0 Rmerge NR NBREJ NBRJM FracRejtd
$$
1 5 2828.3 234.8 778 80 234.8 12.04 0.050 858 2 0 0.002
2 6 3247.9 280.5 783 97 280.5 11.58 0.047 880 1 0 0.001
3 7 2905.1 249.0 806 93 249.0 11.67 0.051 899 1 0 0.001
4 8 2651.0 248.0 849 95 248.0 10.69 0.055 944 4 0 0.004
5 9 2659.5 331.4 759 60 331.4 8.03 0.064 819 1 0 0.001
6 10 2790.4 378.0 668 11 378.0 7.38 0.068 679 1 0 0.001
$$
For inline graphs use a Java browser
Overall 2849.4 286.6 4643 436 286.6 9.94 0.055 5079 10 0 0.002
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 relative to Mn(I))
______________________________________________________________
$TABLE: Analysis against resolution , red_aucn :
$GRAPHS: I/sigma, Mean Mn(I)/sd(Mn(I)):N:2,11,13:
: Rmerge v Resolution:N:2,4,5,7:
: Average I,sd and Sigma :A:2,9,10,12: : Fractional bias :A:2,17: $$
N 1/resol^2 Dmin(A) Rmrg Rfull Rcum Ranom Nanom Av_I SIGMA I/sigma sd Mn(I/sd) Nmeas Nref Ncent FRCBIAS Nbias $$
N 1/d^2 Dmin(A) Rmrg Rfull Rcum Ranom Nanom Av_I SIGMA I/sigma sd Mn(I/sd) Nmeas Nref Ncent FRCBIAS Nbias
$$
1 0.0111 9.49 0.057 0.061 0.057 0.000 0 7196 740.6 9.7 537 16.5 243 108 3 0.034 33
2 0.0222 6.71 0.038 0.036 0.048 0.000 0 4708 300.1 15.7 330 15.6 337 168 0 -0.025 24
3 0.0333 5.48 0.039 0.040 0.046 0.000 0 2495 152.4 16.4 188 13.5 339 168 1 0.017 22
4 0.0444 4.74 0.036 0.035 0.043 0.000 0 4081 220.3 18.5 288 13.9 418 209 0 0.024 23
5 0.0556 4.24 0.045 0.047 0.044 0.000 0 5255 368.1 14.3 364 14.2 466 233 1 0.018 28
6 0.0667 3.87 0.054 0.056 0.046 0.000 0 3372 325.4 10.4 270 12.7 565 281 0 0.012 37
7 0.0778 3.59 0.061 0.062 0.048 0.000 0 2440 260.3 9.4 238 11.0 632 316 2 -0.036 51
8 0.0889 3.35 0.070 0.075 0.050 0.000 0 1947 215.0 9.1 222 9.5 636 317 0 0.012 44
9 0.1000 3.16 0.095 0.097 0.052 0.000 0 1154 155.9 7.4 189 7.3 691 345 0 -0.018 45
10 0.1111 3.00 0.109 0.110 0.055 0.000 0 869 134.0 6.5 183 6.0 752 375 0 -0.001 48
$$
For inline graphs use a Java browser
Overall: 0.055 0.056 0.055 0.000 0 2849. 286.6 9.9 258. 10.9 5079 2520 7 0.008 355
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 relative to Mn(I))
______________________________________________________________
$TABLE: Analysis against intensity, red_aucn :
$GRAPHS:Rmerge v Intensity :N:1,2,3,4:
$$
Imax Rmrg Rfull Ranom Nanom Av_I SIGMA I/Sigma sd Nmeas Nref Ncent FRCBIAS Nbias Abs.BIAS
$$ $$
400. 0.391 0.393 0.000 0 174. 204.0 0.9 140.1 914 455 1 0.025 57 3.8
834. 0.119 0.117 0.000 0 603. 93.9 6.4 143.6 751 375 1 -0.019 42 -11.0
1311. 0.091 0.089 0.000 0 1077. 186.4 5.8 157.0 631 314 1 -0.111 41 -118.3
1837. 0.065 0.063 0.000 0 1552. 136.0 11.4 168.8 520 259 0 0.041 34 63.0
2425. 0.057 0.056 0.000 0 2132. 155.4 13.7 200.1 444 221 0 0.008 36 18.2
3092. 0.046 0.047 0.000 0 2722. 166.5 16.3 225.5 360 178 0 -0.010 26 -26.3
3862. 0.052 0.053 0.000 0 3454. 222.9 15.5 260.8 308 154 0 0.013 23 46.2
4773. 0.051 0.052 0.000 0 4316. 281.3 15.3 302.6 273 135 0 0.004 15 17.8
5888. 0.049 0.051 0.000 0 5332. 330.5 16.1 377.2 218 108 0 -0.007 27 -38.9
7325. 0.045 0.044 0.000 0 6605. 387.6 17.0 437.1 181 90 2 0.045 13 295.9
9350. 0.038 0.039 0.000 0 8275. 423.5 19.5 546.2 173 84 0 0.026 17 217.0
12812. 0.041 0.040 0.000 0 10674. 580.0 18.4 713.3 153 74 0 -0.008 12 -80.9
36840. 0.042 0.045 0.000 0 18178. 990.2 18.4 1225.4 153 73 2 0.021 12 429.9
$$
For inline graphs use a Java browser
Overall 0.055 0.056 0.000 0 2849. 286.6 9.9 257.6 5079 2520 7 0.008 355 25.4
Rmrg Rfull Ranom Nanom Av_I SIGMA I/Sigma sd Nmeas Nref Ncent FRCBIAS Nbias Abs.BIAS
Completeness & multiplicity
Completeness and multiplicity, including reflections measured only once
=======================================================================
%poss is completeness in the shell, Cm%poss in cumulative to that resolution
The anomalous completeness values (AnomCmpl) are the percentage of possible anomalous differences measured
AnomFrc is the % of measured acentric reflections for which an anomalous difference has been measured
Rmeas: redundancy-independent (multiplicity-weighted) Rmerge or R(r.i.m.) (Rmeas is relative to I+ or I-, RmeasO is relative to overall mean)
PCV: pooled coefficient of variation (PCV is relative to I+ or I-, PCV0 is relative to overall mean)
PCV is a multiplicity-weighted RMS Rmerge
Rpim: precision-indicating (multiplicity-weighted) Rmerge (Rpim is relative to I+ or I-, RpimO is relative to overall mean)
See:- "Improved R-factors for diffraction data analysis in macromolecular crystallography"
Kay Diederichs & P. Andrew Karplus, Nature Structural Biology, 4, 269-275 (1997)
"On the use of the merging R factor as a qualityindicator for X-ray data"
Manfred Weiss & Rolf Hilgenfeld, J.Appl.Cryst. 30, 203-205 (1997)
"Global Indicators of X-ray data quality"
Manfred Weiss, J.Appl.Cryst. 34, 130-135 (2001)
$TABLE: Completeness, multiplicity, Rmeas v. resolution, red_aucn :
$GRAPHS:Completeness v Resolution :N:2,7,8,10,11:
:Multiplicity v Resolution :N:2,9,12:
:Rpim (precision R) v Resolution :N:2,16,17:
:Rmeas, Rsym & PCV v Resolution :N:2,13,14,15,18,19: $$
N 1/resol^2 Dmin Nmeas Nref Ncent %poss C%poss Mlplct AnoCmp AnoFrc AnoMlt Rmeas Rmeas0 (Rsym) Rpim RpimO PCV PCV0
$$ $$
1 0.011 9.49 304 169 12 29.3 29.3 1.8 0.0 0.0 0.0 0.075 0.075 0.057 0.049 0.049 0.083 0.083
2 0.022 6.71 546 377 24 35.8 33.5 1.4 0.0 0.0 0.0 0.054 0.054 0.038 0.038 0.038 0.055 0.055
3 0.033 5.48 676 505 28 37.5 35.3 1.3 0.0 0.0 0.0 0.055 0.055 0.039 0.039 0.039 0.056 0.056
4 0.044 4.74 815 606 31 37.9 36.2 1.3 0.0 0.0 0.0 0.051 0.051 0.036 0.036 0.036 0.051 0.051
5 0.056 4.24 908 675 36 37.3 36.5 1.3 0.0 0.0 0.0 0.063 0.063 0.045 0.045 0.045 0.064 0.064
6 0.067 3.87 1030 746 39 37.0 36.6 1.4 0.0 0.0 0.0 0.076 0.076 0.054 0.054 0.054 0.077 0.077
7 0.078 3.59 1139 823 45 37.8 36.9 1.4 0.0 0.0 0.0 0.086 0.086 0.061 0.061 0.061 0.088 0.088
8 0.089 3.35 1174 855 46 36.3 36.8 1.4 0.0 0.0 0.0 0.098 0.098 0.070 0.069 0.069 0.100 0.100
9 0.100 3.16 1265 919 49 37.1 36.8 1.4 0.0 0.0 0.0 0.134 0.134 0.095 0.095 0.095 0.137 0.137
10 0.111 3.00 1347 970 53 36.7 36.8 1.4 0.0 0.0 0.0 0.154 0.154 0.109 0.109 0.109 0.160 0.160
$$
For inline graphs use a Java browser
Overall 9204 6645 363 36.8 36.8 1.4 0.0 0.0 0.0 0.077 0.077 0.055 0.054 0.054 0.079 0.079
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 projected on the line with slope = 1 ("correlation") with the RMS value perpendicular
to this ("error"). This ratio will be > 1 if there is an anomalous signal
$TABLE: Correlations within dataset, red_aucn :
$GRAPHS: Anom & Imean CCs v resolution - :A:2,4,6,12:
:RMS correlation ratio:A:2,8,10:$$
N 1/resol^2 dmax CC_anom N_anom CC_cen N_cen RCR_anom N_anom RCR_cen N_cen CC_Imean N_Imean $$
$$
1 0.0111 9.49 0.207 7 0.000 0 0.679 6 0.000 0 0.986 7
2 0.0222 6.71 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0
3 0.0333 5.48 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0
4 0.0444 4.74 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0
5 0.0556 4.24 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0
6 0.0667 3.87 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0
7 0.0778 3.59 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0
8 0.0889 3.35 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0
9 0.1000 3.16 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0
10 0.1111 3.00 0.000 0 0.000 0 0.000 0 0.000 0 0.000 0
$$
Overall 0.207 7 0.000 0 0.679 6 0.000 0 0.986 7
For inline graphs use a Java browser
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.
Current values of SD corrections are:-SdFac * Sqrt[sd(I)**2 + SdB I + (SdAdd I)**2]
Fulls Partials
Run SdFac SdB SdAdd SdFac SdB SdAdd
1 2.64042 0.00000 0.02000 2.59771 0.00000 0.02000
$TABLE: Run 1, standard deviation v. Intensity, red_aucn :
$GRAPHS: Sigma(scatter/SD) Run 1:N:4,7,11: : Mean(scatter/SD) Run 1:A:4,6,10: $$
Range Imin Imax Irms Number MeanFull SigmaFull Irms Number MeanPart SigmaPartial $$
Fully_recordeds Partially_recordeds
$$
1 -280. 400. 305. 851 0.00 1.27 240. 63 0.02 0.66
2 400. 834. 622. 703 0.00 0.91 627. 48 -0.06 0.77
3 834. 1311. 1094. 580 -0.03 1.49 1176. 51 0.31 0.95
4 1311. 1837. 1568. 479 0.02 1.12 1535. 41 -0.22 0.98
5 1837. 2425. 2142. 398 0.02 1.13 2160. 46 -0.14 0.91
6 2425. 3092. 2733. 325 0.00 1.04 2744. 35 0.01 0.72
7 3092. 3862. 3463. 274 0.01 1.25 3504. 34 -0.11 0.86
8 3862. 4773. 4336. 254 0.01 1.32 4292. 19 -0.04 0.99
9 4773. 5888. 5338. 183 0.00 1.31 5430. 35 0.01 0.85
10 5888. 7325. 6640. 165 0.04 1.25 6520. 16 -0.44 0.91
11 7325. 9350. 8325. 155 0.03 1.07 8142. 18 -0.21 0.87
12 9350. 12812. 10773. 135 0.01 1.13 10425. 18 -0.01 0.93
13 12812. 46127. 18618. 141 0.02 1.18 21429. 12 -0.20 0.59
$$
For inline graphs use a Java browser
TOTALS:
0 -280. 46127. 4694. 4643 0.01 1.20 5204. 436 -0.04 0.86
Range Imin Imax Irms Number MeanFull SigmaFull Irms Number MeanPart SigmaPartial
Fully_recordeds Partially_recordeds
Batches with differences in detector coordinates for partials:
8 9 10 5 6 7
================================================
Normal probability analysis, by run & partiality
====== Run number: 1, fulls ======
Number Slope Intercept
All data: 4652 1.160 0.000
Data within expected delta 0.90: 2940 0.996 0.003
====== Run number: 1, summed partials ======
Number Slope Intercept
All data: 437 0.939 -0.015
Data within expected delta 0.90: 277 0.844 -0.039
====== Run number: 1, fulls against fulls only ======
Number Slope Intercept
All data: 4310 1.194 0.000
Data within expected delta 0.90: 2724 1.011 0.000
==========================================
Final assessment of SDcorrection multipliers
Run Fulls Partials
SdFac_used _corrected _fullsonly SdFac_used _corrected
1 2.6404 2.6287 2.6690 2.5977 2.1930
================================================================================
Summary data for Project: DMSO Crystal: DMSO Dataset: red_aucn
Overall InnerShell OuterShell
Low resolution limit 35.27 35.27 3.16
High resolution limit 3.00 9.49 3.00
Rmerge 0.055 0.057 0.109
Rmeas (within I+/I-) 0.077 0.075 0.154
Rmeas (all I+ & I-) 0.077 0.075 0.154
Rpim (within I+/I-) 0.054 0.049 0.109
Rpim (all I+ & I-) 0.054 0.049 0.109
Fractional partial bias 0.008 0.034 -0.001
Total number of observations 9204 304 1347
Total number unique 6645 169 970
Mean((I)/sd(I)) 10.9 16.5 6.0
Completeness 36.8 29.3 36.7
Multiplicity 1.4 1.8 1.4
================================================================================
Scala: ** Normal termination ** Times: User: 1.5s System: 0.1s Elapsed: 0:04
Current view: summary only [Show full logfile] [Hide logfile]
Current view: full logfile [Show logfile summary] [Hide logfile]
The following warnings were issued:
|
Wilson Plot - Suggested Bfactor 52.3 Acentric Moments of E for k = 1,3,4,6,8 Centric Moments of E for k = 1,3,4,6,8 Cumulative intensity distribution Amplitude analysis against resolution Anisotropy analysis (FALLOFF). Example run with aucn data |
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Current view: full logfile [Show logfile summary] [Hide logfile]
############################################################### ############################################################### ############################################################### ### CCP4 6.0: TRUNCATE version 6.0 : 31/05/07## ############################################################### User: pjx Run date: 13/ 7/2007 Run time: 17:10:44 Please reference: Collaborative Computational Project, Number 4. 1994. "The CCP4 Suite: Programs for Protein Crystallography". Acta Cryst. D50, 760-763. as well as any specific reference in the program write-up.
TRUNCATE INTENSITIES TO AMPLITUDES
==================================
Contents
Command Input
Input MTZ File
Output File
Volume, Solvent Content etc
Scale from Wilson Plot
Analysis of Mean Intenity
Header Information to Output MTZ File
Distribution of Observed Intensity
Acentric Moments of Intensity
Centric Moments of intensity
Cumulative Intensity Distribution
Mean Amplitude vs. Resolution
Anisotropic Analysis: FALLOFF
Command Input
TITLE
TRUNCATE
NRESIDUE
LABOUT
ANOMALOUS
CELL
CONTENTS
HEADER
FALLOFF
HISTORY
LABIN
PLOT
RANGES
RESOLUTION
RSCALE
SCALE
SYMMETRY
VPAT
Data line--- title Example run with aucn data Data line--- truncate YES Data line--- anomalous YES Data line--- nresidue 745 Data line--- plot OFF Data line--- labout IMEAN=IMEAN_red_aucn SIGIMEAN=SIGIMEAN_red_aucn I(+)=I_red_aucn(+) SIGI(+)=SIGI_red_aucn(+) I(-)=I_red_aucn(-) SIGI(-)=SIGI_red_aucn(-) F=F_red_aucn SIGF=SIGF_red_aucn DANO=DANO_red_aucn SIGDANO=SIGDANO_red_aucn F(+)=F_red_aucn(+) SIGF(+)=SIGF_red_aucn(+) F(-)=F_red_aucn(-) SIGF(-)=SIGF_red_aucn(-) ISYM=ISYM_red_aucn Data line--- falloff yes Data line--- RSIZE 80 Data line--- end
Input MTZ File
OPENED INPUT MTZ FILE
Logical Name: HKLIN Filename: /tmp/pjx/PROJECT_155_2_mtz.tmp
* Title:
Example run with aucn data
* Base dataset:
0 HKL_base
HKL_base
HKL_base
* Number of Datasets = 1
* Dataset ID, project/crystal/dataset names, cell dimensions, wavelength:
1 DMSO
DMSO
red_aucn
88.9083 88.9083 229.2167 90.0000 90.0000 90.0000
0.88000
* Number of Columns = 9
* Number of Reflections = 6645
* 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)
88.9083 88.9083 229.2167 90.0000 90.0000 90.0000
* Resolution Range :
0.00080 0.11111 ( 35.267 - 3.000 A )
* Sort Order :
1 2 3 4 5
* Space group = 'P4122' (number 91)
Spacegroup information obtained from library file:
Logical Name: SYMINFO Filename: /home/pjx/CCP4I_uWORKSHOP/ccp4/lib/data/syminfo.lib
Reciprocal space symmetry:
Space group: "P 41 2 2" Point group: "PG422" Laue group: "4/mmm"
Reference asymmetric unit: "h>=k and k>=0 and l>=0"
(change of basis may be applied)
Spacegroup 91 "P 41 2 2"
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 -k,+h,+l 7 +k,-h,+l
ISYM 9 -h,+k,-l 11 +h,-k,-l 13 +k,+h,-l 15 -k,-h,-l
Bijvoet negative
ISYM ISYM ISYM ISYM
ISYM 2 -h,-k,-l 4 +h,+k,-l 6 +k,-h,-l 8 -k,+h,-l
ISYM 10 +h,-k,+l 12 -h,+k,+l 14 -k,-h,+l 16 +k,+h,+l
Cell Dimensions: 88.91 88.91 229.22 90.00 90.00 90.00
$TEXT:Warning: $$ comment $$ WARNING: **** Beware! - Cell dimensions could permit Twinning **** $$
Output MTZ File
--- CIF Dictionary loaded ---
Logical name: "MMCIFDIC", full name "/home/pjx/CCP4I_uWORKSHOP/ccp4/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 "/home/pjx/PROJECTS/myProject/DepositFiles/DMSO/red_aucn.truncate"
--- CIF opened for output ---
The file has been initialised with no data blocks.
New data block "data_DMSO[red_aucn]" created for logical unit "DEPOSITFILE"
Width of bin : 0.0018
Number of bins : 60
Limits on H,K,L.. 0 to 29 0 to 29 0 to 76
Resolution limits in As = 35.27 3.00
as 4sinsq/lsq = 0.00080 0.11111
Resolution limits used for scaling in As = 4.00 3.00
as 4sinsq/lsq = 0.06250 0.11111
FORMATTED OLD file opened on unit 45
Logical name: ATOMSF, Filename: /home/pjx/CCP4I_uWORKSHOP/ccp4/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 3725 6 2.310 20.844 1.020 10.208 1.589 0.569 0.865 51.651 0.216
N 1006 7 12.213 0.006 3.132 9.893 2.013 28.997 1.166 0.583 -11.529
O 1118 8 3.049 13.277 2.287 5.701 1.546 0.324 0.867 32.909 0.251
H 5960 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 = 94472
unit cell volume = 1811886.1
F000 = 354368.0
fraction of unit cell occupied by atoms = 0.521 =====
starting resolution = 35.27
finishing resolution = 3.00
resolution increment for plotting = 0.00
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 6645 reflections were included in the Wilson plot
1
1 -54+
| *
|
|
| *
| *
-56+
| *
| * *
| * *
| * *
| *
-58+ *
| * *
| * * * *
| * *
| * *
| *
-60+ * *
| *
| *
|
l | * *
o | *
g -62+
( | * * *
F | * * * *
P | * **
s | *
q | *
/ -64+ *
M | * *
n | *
( | * *
f |
f -66+ *
) |
) |
| *
| * *
|
* -68+ *
1 |
0 | *
* | *
* | * *
1 |
-70+ *
| *
|
|
| *
|
-72+
+--+---------+---------+---------+---------+---------+----------+---------+---------+---------+---------+---------+------
0 1 2 3 4 5 6 7 8 9 10 11
4*sinsq/lambdasq *10**2
WILSON PLOT (observed reflections only)
WILSON PLOT for Ranges 35 - 60
Resolution range: 3.9459 3.0127
LSQ Line Gradient = -52.264618
Uncertainty in Gradient = 0.2309E+01
X Intercept = -0.4227E+01
Uncertainty in Intercept = 0.1019E+00
For a wilson plot B = - gradient
SCALE = exp( - intercept).
Least squares straight line gives: B = 52.265 SCALE = 68.52428
where F(absolute)**2 = SCALE*F(observed)**2*EXP(-B*2*SINTH**2/L**2)
$TABLE: Wilson Plot - Suggested Bfactor 52.3:
$GRAPHS: Wilson plot -Suggested Bfactor 52.3:A:5,8,10:
$$
Range
N_obs(P1)
N_possible(P1)
Mn(ff_allatoms)
1/resol^2
Resolution
Mn(Fsquared/n_obs)
ln(Mn(Fsquared/n_obs)/Mn(ff)
Mn(Fsquared/n_poss)
ln(Mn(Fsquared/n_poss)/Mn(ff) $$
i nref N_unq Mn(ff) 1/resol^2 Mn(resln) Mn(FF/n_obs)
ln(Mn(FF/n_obs)/Mn(ff)) Mn(FF/n_poss)
lnMn(FF/n_poss)/Mn(ff)
$$
1 88 642 2059753. 0.0018 23.46 3114 -6.49435 427 -8.48160
2 200 802 2028510. 0.0038 16.26 3808 -6.27799 950 -7.66678
3 296 930 2005522. 0.0054 13.58 7658 -5.56795 2437 -6.71278
4 256 1114 1979019. 0.0073 11.69 6813 -5.67153 1566 -7.14206
5 280 1196 1955752. 0.0090 10.51 8519 -5.43618 1995 -6.88813
6 400 1358 1929244. 0.0109 9.57 6159 -5.74696 1814 -6.96926
7 440 1416 1905395. 0.0128 8.85 5416 -5.86301 1683 -7.03182
8 400 1414 1880151. 0.0146 8.28 6213 -5.71248 1758 -6.97519
9 488 1580 1858475. 0.0164 7.81 5302 -5.85938 1638 -7.03424
10 576 1684 1834272. 0.0183 7.40 4756 -5.95497 1627 -7.02779
11 512 1606 1812750. 0.0201 7.06 3464 -6.26032 1104 -7.40349
12 616 1828 1789846. 0.0219 6.76 2855 -6.44073 962 -7.52846
13 544 1778 1765193. 0.0238 6.48 3291 -6.28476 1007 -7.46906
14 720 2000 1743834. 0.0257 6.24 3024 -6.35737 1089 -7.37902
15 688 1856 1724582. 0.0275 6.03 2725 -6.45021 1010 -7.44260
16 736 2020 1703168. 0.0293 5.84 3125 -6.30065 1139 -7.31028
17 616 1990 1684186. 0.0311 5.67 2796 -6.40073 866 -7.57337
18 768 2236 1663556. 0.0329 5.51 3187 -6.25749 1095 -7.32615
19 856 2176 1642100. 0.0349 5.36 3554 -6.13567 1398 -7.06864
20 736 2194 1623812. 0.0367 5.22 4540 -5.87968 1523 -6.97194
21 760 2264 1605275. 0.0386 5.09 3887 -6.02354 1305 -7.11511
22 776 2260 1586215. 0.0403 4.98 5020 -5.75571 1724 -6.82468
23 904 2444 1567066. 0.0422 4.87 3907 -5.99409 1445 -6.98866
24 808 2418 1550210. 0.0440 4.77 4522 -5.83709 1511 -6.93323
25 832 2468 1532192. 0.0459 4.67 5159 -5.69378 1739 -6.78111
26 848 2448 1515922. 0.0477 4.58 5460 -5.62639 1891 -6.68654
27 976 2500 1498178. 0.0495 4.49 5106 -5.68150 1994 -6.62208
28 880 2670 1480704. 0.0514 4.41 5918 -5.52229 1950 -6.63220
29 1008 2712 1464000. 0.0532 4.34 3978 -5.90822 1478 -6.89793
30 840 2484 1448346. 0.0550 4.26 4194 -5.84453 1418 -6.92875
31 1008 2804 1432271. 0.0569 4.19 4406 -5.78404 1584 -6.80712
32 952 2752 1416412. 0.0588 4.12 3903 -5.89417 1350 -6.95569
33 912 2718 1402087. 0.0605 4.06 3968 -5.86745 1331 -6.95946
34 1040 2944 1385838. 0.0624 4.00 3154 -6.08531 1114 -7.12585
35 1008 2876 1371674. 0.0642 3.95 3592 -5.94497 1259 -6.99340
36 976 2772 1357549. 0.0661 3.89 4019 -5.82252 1415 -6.86638
37 1152 3098 1342298. 0.0679 3.84 3389 -5.98167 1260 -6.97092
38 1120 2944 1328454. 0.0698 3.79 3195 -6.03016 1216 -6.99660
39 1080 2944 1314333. 0.0716 3.74 2813 -6.14689 1032 -7.14970
40 1080 3224 1300213. 0.0735 3.69 2428 -6.28310 813 -7.37676
41 1024 2960 1287337. 0.0753 3.64 2702 -6.16629 935 -7.22776
42 1144 3106 1273936. 0.0771 3.60 2500 -6.23340 921 -7.23220
43 1104 3196 1260904. 0.0789 3.56 2318 -6.29907 801 -7.36203
44 1192 3208 1248051. 0.0808 3.52 2237 -6.32418 831 -7.31420
45 1088 3308 1234534. 0.0827 3.48 2088 -6.38238 687 -7.49438
46 1112 3104 1222309. 0.0845 3.44 2274 -6.28677 815 -7.31330
47 1168 3428 1210213. 0.0863 3.40 1808 -6.50634 616 -7.58302
48 1112 3298 1198680. 0.0881 3.37 1676 -6.57249 565 -7.65964
49 1232 3208 1186783. 0.0899 3.34 1769 -6.50875 679 -7.46576
50 1208 3520 1174906. 0.0918 3.30 1423 -6.71609 488 -7.78559
51 1240 3568 1163103. 0.0937 3.27 1428 -6.70230 496 -7.75919
52 1216 3312 1151812. 0.0956 3.23 1223 -6.84813 449 -7.85012
53 1200 3424 1140850. 0.0974 3.20 1387 -6.71220 486 -7.76069
54 1232 3462 1129857. 0.0992 3.18 1105 -6.93013 393 -7.96334
55 1288 3692 1119031. 0.1010 3.15 1020 -7.00077 356 -8.05385
56 1304 3560 1108158. 0.1029 3.12 1234 -6.80028 452 -7.80461
57 1272 3632 1097629. 0.1047 3.09 1090 -6.91474 382 -7.96393
58 1256 3580 1087527. 0.1065 3.06 1099 -6.89697 386 -7.94440
59 1272 3696 1077000. 0.1084 3.04 946 -7.03769 325 -8.10435
60 1320 3586 1067142. 0.1102 3.01 859 -7.12495 316 -8.12436
$$
For inline graphs use a Java browser
Analysis of Mean Intensity
Range Min. S Max. S Dmax(A) Mn(I)/w Mn(SD) Nref Nposs
1 0.00080 0.00264 19.45 3114.3 158.5 11 83
2 0.00264 0.00448 14.94 3807.9 249.7 25 102
3 0.00448 0.00632 12.58 7657.7 471.5 37 118
4 0.00632 0.00816 11.07 6813.0 408.0 32 141
5 0.00816 0.01000 10.00 8519.4 439.3 35 150
6 0.01000 0.01183 9.19 6159.1 322.1 50 171
7 0.01183 0.01367 8.55 5416.4 335.8 55 178
8 0.01367 0.01551 8.03 6212.9 366.5 50 178
9 0.01551 0.01735 7.59 5302.3 309.3 61 198
10 0.01735 0.01919 7.22 4756.1 309.7 72 211
11 0.01919 0.02103 6.90 3463.5 218.3 64 202
12 0.02103 0.02287 6.61 2855.2 201.0 77 229
13 0.02287 0.02470 6.36 3291.2 216.5 68 223
14 0.02470 0.02654 6.14 3023.7 201.1 90 251
15 0.02654 0.02838 5.94 2725.2 190.1 86 232
16 0.02838 0.03022 5.75 3125.5 207.6 92 253
17 0.03022 0.03206 5.59 2796.3 196.1 77 250
18 0.03206 0.03390 5.43 3187.4 215.4 96 280
19 0.03390 0.03573 5.29 3554.0 237.6 107 272
20 0.03573 0.03757 5.16 4539.6 272.8 92 276
21 0.03757 0.03941 5.04 3886.5 244.8 95 283
22 0.03941 0.04125 4.92 5019.8 318.3 97 283
23 0.04125 0.04309 4.82 3907.4 243.1 113 306
24 0.04309 0.04493 4.72 4522.4 308.6 101 303
25 0.04493 0.04676 4.62 5158.6 311.6 104 309
26 0.04676 0.04860 4.54 5459.7 330.5 106 306
27 0.04860 0.05044 4.45 5106.5 314.8 122 313
28 0.05044 0.05228 4.37 5917.9 390.4 110 335
29 0.05228 0.05412 4.30 3977.7 257.3 126 339
30 0.05412 0.05596 4.23 4194.0 274.0 105 311
31 0.05596 0.05780 4.16 4406.0 289.0 126 351
32 0.05780 0.05963 4.09 3902.9 252.2 119 344
33 0.05963 0.06147 4.03 3968.0 273.1 114 341
34 0.06147 0.06331 3.97 3154.3 233.5 130 368
35 0.06331 0.06515 3.92 3592.4 252.8 126 360
36 0.06515 0.06699 3.86 4018.5 296.6 122 347
37 0.06699 0.06883 3.81 3388.8 243.2 144 388
38 0.06883 0.07066 3.76 3195.1 236.7 140 368
39 0.07066 0.07250 3.71 2812.8 222.1 135 368
40 0.07250 0.07434 3.67 2428.3 198.2 135 404
41 0.07434 0.07618 3.62 2702.1 228.2 128 370
42 0.07618 0.07802 3.58 2500.4 207.1 143 389
43 0.07802 0.07986 3.54 2317.6 198.0 138 400
44 0.07986 0.08170 3.50 2237.0 201.2 149 401
45 0.08170 0.08353 3.46 2087.7 193.0 136 414
46 0.08353 0.08537 3.42 2274.4 194.3 139 388
47 0.08537 0.08721 3.39 1808.0 179.8 146 429
48 0.08721 0.08905 3.35 1676.1 174.1 139 413
49 0.08905 0.09089 3.32 1768.7 185.6 154 401
50 0.09089 0.09273 3.28 1423.1 164.6 151 441
51 0.09273 0.09456 3.25 1428.4 166.9 155 446
52 0.09456 0.09640 3.22 1222.6 153.3 152 414
53 0.09640 0.09824 3.19 1387.3 161.4 150 428
54 0.09824 0.10008 3.16 1104.9 154.5 154 434
55 0.10008 0.10192 3.13 1019.6 150.7 161 462
56 0.10192 0.10376 3.10 1233.9 164.6 163 445
57 0.10376 0.10559 3.08 1090.0 160.8 159 454
58 0.10559 0.10743 3.05 1099.3 154.0 157 448
59 0.10743 0.10927 3.03 945.8 144.0 159 462
60 0.10927 0.11111 3.00 858.8 146.6 165 449
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 0.00080 19.45 11 6.3 0.0 22.7 0.1 7.3 5.0 22.7 0.1 7.3 5.0 7.2 5.1 7.2 5.1 21.6 2.8
2 0.00264 14.94 25 14.5 14.3 16.2 11.8 14.4 14.4 17.8 10.1 14.8 14.0 14.6 14.2 14.2 14.6 18.3 12.9
3 0.00448 12.58 37 20.1 14.6 13.5 18.4 17.2 15.9 14.6 18.3 16.2 16.9 17.6 15.5 17.0 15.9 15.3 16.9
4 0.00632 11.07 32 18.8 15.5 15.9 17.0 17.1 16.2 16.8 16.5 17.7 15.7 15.9 17.4 14.9 18.2 17.1 16.5
5 0.00816 10.00 35 18.8 19.5 18.3 20.4 18.8 19.7 20.3 18.6 19.4 19.1 19.4 19.1 19.2 19.3 20.5 18.9
6 0.01000 9.19 50 18.4 19.2 18.8 18.4 19.0 18.2 19.1 18.1 18.9 18.3 18.4 18.8 18.9 18.3 19.1 18.4
7 0.01183 8.55 55 14.9 17.4 15.8 15.9 15.5 16.3 15.3 16.4 17.1 14.8 15.4 16.3 15.4 16.3 16.0 15.8
8 0.01367 8.03 50 16.7 18.8 17.2 17.8 17.6 17.4 17.0 18.2 18.0 16.8 18.0 17.1 17.4 17.6 17.8 17.3
9 0.01551 7.59 61 16.6 14.5 17.2 14.3 15.0 16.3 17.5 14.2 16.0 15.4 15.1 16.2 15.6 15.7 17.3 15.2
10 0.01735 7.22 72 15.3 14.7 15.3 14.6 15.4 14.6 15.3 14.7 15.0 15.0 15.0 15.0 16.4 13.5 15.3 14.9
11 0.01919 6.90 64 15.7 15.0 15.0 15.5 14.6 15.9 15.7 14.8 14.9 15.5 15.7 14.7 14.6 15.8 15.8 15.0
12 0.02103 6.61 77 14.7 12.6 11.4 14.6 13.0 13.7 14.8 12.1 15.2 11.6 14.0 12.8 12.6 14.0 17.9 12.2
13 0.02287 6.36 68 16.1 12.4 12.6 14.4 12.8 14.7 13.5 13.9 14.0 13.4 13.5 14.0 14.5 12.9 13.5 13.8
14 0.02470 6.14 90 15.8 13.6 14.2 14.9 14.3 14.8 14.6 14.5 14.4 14.7 14.5 14.6 13.9 15.1 14.4 14.6
15 0.02654 5.94 86 12.5 13.6 13.7 12.5 12.9 13.3 13.0 13.3 13.8 12.4 13.5 12.6 12.0 14.1 14.0 12.8
16 0.02838 5.75 92 11.9 14.0 12.8 13.0 11.6 14.1 12.9 12.9 12.1 13.6 12.4 13.4 13.5 12.2 11.6 13.3
17 0.03022 5.59 77 14.8 12.4 13.3 13.9 13.0 14.2 14.5 12.8 13.4 13.8 14.1 13.3 13.3 13.9 15.0 13.3
18 0.03206 5.43 96 12.2 13.9 14.2 11.8 13.1 13.1 13.3 12.9 12.7 13.5 12.8 13.4 12.7 13.5 12.6 13.3
19 0.03390 5.29 107 14.6 13.4 14.5 13.3 13.9 13.9 13.9 14.0 14.2 13.6 14.3 13.5 13.9 14.0 14.5 13.7
20 0.03573 5.16 92 15.2 14.0 16.4 12.9 13.7 15.4 14.0 15.2 14.9 14.3 14.4 14.7 14.6 14.5 14.2 14.7
21 0.03757 5.04 95 13.9 14.4 13.8 14.4 13.2 15.1 14.3 14.0 14.6 13.7 13.5 14.6 14.2 14.0 14.2 14.1
22 0.03941 4.92 97 15.1 13.0 13.3 14.7 13.8 14.3 13.6 14.5 14.0 14.1 14.8 13.2 14.5 13.6 14.3 13.9
23 0.04125 4.82 113 13.1 14.2 13.2 14.2 13.3 14.0 13.4 13.9 13.8 13.6 14.1 13.2 13.4 13.9 14.0 13.6
24 0.04309 4.72 101 13.0 14.6 14.0 13.5 13.7 13.8 13.8 13.7 13.9 13.5 13.6 13.9 13.9 13.6 13.8 13.7
25 0.04493 4.62 104 14.6 14.9 15.2 14.1 14.5 15.0 14.8 14.7 14.9 14.5 14.1 15.3 15.0 14.3 14.4 14.8
26 0.04676 4.54 106 14.3 14.2 13.2 15.2 14.1 14.3 13.8 14.7 14.1 14.4 13.9 14.6 14.2 14.2 13.4 14.5
27 0.04860 4.45 122 14.4 14.6 14.7 14.2 15.0 14.0 14.2 14.8 14.9 14.2 14.8 14.2 13.6 15.5 14.9 14.4
28 0.05044 4.37 110 13.8 14.7 14.2 14.3 13.7 14.9 14.4 14.1 14.6 13.9 14.0 14.5 13.9 14.6 14.5 14.2
29 0.05228 4.30 126 13.0 13.6 13.4 13.3 14.0 12.7 13.4 13.2 13.6 13.1 13.9 12.8 13.2 13.5 14.3 13.0
30 0.05412 4.23 105 12.9 14.3 13.7 13.8 14.3 13.3 13.0 14.4 13.0 14.6 13.4 14.0 14.4 13.2 11.6 14.3
31 0.05596 4.16 126 13.3 13.8 13.1 13.9 13.0 14.1 13.8 13.3 13.4 13.7 13.5 13.5 14.0 13.1 13.6 13.5
32 0.05780 4.09 119 13.3 13.6 13.1 13.8 13.6 13.2 12.9 13.9 13.5 13.4 14.1 13.0 14.0 12.8 13.5 13.4
33 0.05963 4.03 114 12.9 12.7 13.2 12.3 13.2 12.3 12.6 12.9 13.4 12.1 12.7 12.8 12.7 12.9 13.1 12.6
34 0.06147 3.97 130 11.5 11.4 11.3 11.6 10.6 12.3 10.7 12.3 10.8 12.1 12.0 11.1 11.7 11.2 10.3 11.8
35 0.06331 3.92 126 13.1 11.8 12.4 12.2 12.1 12.6 12.7 12.0 11.9 12.8 12.8 11.7 11.7 13.0 12.7 12.2
36 0.06515 3.86 122 13.1 11.3 11.9 12.3 12.2 12.0 12.4 11.7 10.9 13.2 11.6 12.5 11.5 12.5 10.8 12.5
37 0.06699 3.81 144 12.1 12.2 12.1 12.2 11.9 12.4 12.4 11.9 12.6 11.7 11.5 12.9 11.9 12.4 12.2 12.1
38 0.06883 3.76 140 11.8 10.8 10.9 11.8 10.9 11.7 11.0 11.8 10.5 12.1 10.7 11.9 11.1 11.5 9.6 11.9
39 0.07066 3.71 135 11.2 10.6 10.3 11.4 9.7 12.4 11.1 10.8 10.3 11.4 10.9 10.9 11.8 9.9 10.4 11.0
40 0.07250 3.67 135 10.5 11.4 9.9 11.9 10.8 11.0 11.3 10.6 11.7 10.1 9.7 12.0 10.9 10.9 10.9 10.9
41 0.07434 3.62 128 9.9 10.2 10.4 9.6 10.4 9.7 10.7 9.3 10.6 9.5 10.3 9.7 10.7 9.5 11.5 9.5
42 0.07618 3.58 143 11.1 10.3 10.8 10.6 11.0 10.4 10.8 10.6 10.3 11.1 11.5 9.9 10.1 11.3 11.1 10.5
43 0.07802 3.54 138 10.0 10.2 10.5 9.7 10.0 10.2 10.5 9.7 10.0 10.2 10.2 10.0 9.3 10.8 10.6 9.9
44 0.07986 3.50 149 9.9 9.6 9.9 9.6 9.1 10.5 8.9 10.7 10.2 9.3 9.5 10.1 10.1 9.4 9.1 10.0
45 0.08170 3.46 136 8.9 9.6 10.2 8.2 8.9 9.5 9.5 8.9 9.7 8.7 9.3 9.0 9.1 9.3 10.1 8.9
46 0.08353 3.42 139 9.8 10.5 10.7 9.6 10.3 10.0 10.1 10.2 9.7 10.7 9.1 10.8 10.3 10.0 8.6 10.6
47 0.08537 3.39 146 8.1 9.5 8.4 9.2 8.0 9.6 8.0 9.7 8.9 8.6 8.2 9.4 8.5 9.0 7.6 9.2
48 0.08721 3.35 139 9.3 8.0 8.2 9.1 9.0 8.2 8.9 8.4 8.2 9.0 8.4 8.8 9.0 8.2 8.2 8.7
49 0.08905 3.32 154 8.2 7.5 8.2 7.4 8.1 7.5 8.0 7.6 7.8 7.8 7.6 8.0 8.3 7.1 7.8 7.8
50 0.09089 3.28 151 7.4 7.6 7.5 7.6 7.2 7.8 8.0 7.1 8.0 7.1 7.8 7.3 7.1 7.8 8.9 7.1
51 0.09273 3.25 155 7.7 7.1 7.0 7.9 6.8 8.1 7.5 7.3 6.9 7.9 7.2 7.6 7.0 7.8 6.9 7.7
52 0.09456 3.22 152 6.9 7.1 6.5 7.5 7.5 6.6 7.4 6.5 7.1 6.9 6.9 7.1 6.6 7.5 7.5 6.9
53 0.09640 3.19 150 6.6 8.0 7.0 7.6 7.7 6.9 7.1 7.5 7.5 7.1 6.7 7.9 7.4 7.2 6.8 7.5
54 0.09824 3.16 154 6.5 6.3 6.1 6.8 5.8 7.0 6.9 6.0 5.5 7.2 6.4 6.4 6.2 6.7 6.0 6.5
55 0.10008 3.13 161 5.2 6.3 5.4 6.2 5.5 6.0 6.4 5.2 5.9 5.7 5.6 5.9 6.3 5.2 6.5 5.6
56 0.10192 3.10 163 6.7 6.5 5.8 7.2 6.5 6.7 6.9 6.2 7.2 5.9 6.5 6.7 6.3 6.8 7.4 6.2
57 0.10376 3.08 159 5.5 6.4 5.9 6.1 5.7 6.3 5.7 6.2 5.1 6.8 5.7 6.3 6.4 5.6 4.4 6.4
58 0.10559 3.05 157 6.9 5.9 6.3 6.5 6.1 6.7 6.4 6.4 7.1 5.5 6.6 6.2 5.9 6.9 7.2 6.1
59 0.10743 3.03 159 5.9 6.0 5.9 6.1 6.6 5.4 6.0 6.0 5.4 6.6 5.9 6.1 6.9 5.2 5.3 6.2
60 0.10927 3.00 165 5.0 5.9 5.5 5.4 5.7 5.2 5.2 5.6 5.6 5.2 5.3 5.6 5.2 5.7 5.2 5.5
Totals: 6645 10.9 10.9 10.8 11.0 10.8 11.1 11.0 10.8 10.9 10.9 10.8 11.0 10.9 11.0 10.9 10.9
Amplitudes will be scaled by 8.278 from sqrt(I)
Header Information to Output MTZ File
WRITTEN OUTPUT MTZ FILE
Logical Name: HKLOUT Filename: /tmp/pjx/PROJECT_155_4_mtz_red_aucn.tmp
* Title:
Example run with aucn data
* Base dataset:
0 HKL_base
HKL_base
HKL_base
* Number of Datasets = 1
* Dataset ID, project/crystal/dataset names, cell dimensions, wavelength:
1 DMSO
DMSO
red_aucn
88.9083 88.9083 229.2167 90.0000 90.0000 90.0000
0.88000
* Number of Columns = 18
* Number of Reflections = 6645
* Missing value set to NaN in input mtz file
* Column Labels :
H K L F_red_aucn SIGF_red_aucn DANO_red_aucn SIGDANO_red_aucn F_red_aucn(+) SIGF_red_aucn(+) F_red_aucn(-) SIGF_red_aucn(-) IMEAN_red_aucn SIGIMEAN_red_aucn I_red_aucn(+) SIGI_red_aucn(+) I_red_aucn(-) SIGI_red_aucn(-) ISYM_red_aucn
* 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)
88.9083 88.9083 229.2167 90.0000 90.0000 90.0000
* Resolution Range :
0.00080 0.11111 ( 35.271 - 3.000 A )
* Sort Order :
1 2 3 4 5
* Space group = 'P4122' (number 91)
Number of reflections input = 6645 Number of terms output = 6645 Number of terms rejected = 0 ( having EITHER Iobs .LT. -3.7*SDobs OR Iobs .LT. (SDobs)**2/MeanI - 4.0*SDobs )
Distributions of Observed Intensity
Distributions of Observed Intensity Magnitudes
----------------------------------------------
Tables below give percentage of terms for which I.le.Z
where Z is defined as I/Mn(I) for the range of 4*((Sintheta/Lambda)**2)
Also the 2nd, 3rd & 4th moments of I, Mn(I**k)/Mn(I)**k for k = 2,3,4 (labelled Moment2, Moment3, Moment4))
Z values in tables :
0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1.0
Acentric Moments of Intensity
ACENTRIC MOMENTS OF INTENSITY
------------------------------
THEORETICAL Distribution
Nref Nz(0.1 - 0.2 - 0.3 - 0.4 - 0.5 - 0.6 - 0.7 - 0.8 - 0.9 -1.0) Moment(Z2 Z3 Z4 E1 E3)
9.5 18.1 25.9 33.0 39.3 45.1 50.3 55.1 59.3 63.2 2.00 6.00 24.00
Observed distribution in ranges of 4*((Sintheta/Lambda)**2)
Range Nref N(Z) Moment2 Moment3 Moment4
----- ---- ---- ------- ------- -------
$TABLE: Acentric Moments of E for k = 1,3,4,6,8:
$GRAPHS : 4th Moment of E (Expected value = 2, Perfect Twin = 1.5):0|0.111x0|5:2,14:
: 1st & 3rd Moments of E (Expected values = 0.886, 1.329, Perfect twin = 0.94, 1.175):0|0.111x0|2:2,17,18:
: 6th & 8th Moments of E (Expected value = 6, 24, Perfect Twin 3, 7.5):0|0.111x0|48:2,15,16:
$$
Resln_Range 1/resol^2 Nref Nz1 Nz2 Nz3 Nz4 Nz5 Nz6 Nz7 Nz8 Nz9 Nz10 MomentZ2 MomentZ3 MomentZ4 MomentE1 MomentE3 $$
$$
1 0.0026 10 80.0 80.0 80.0 80.0 80.0 80.0 80.0 80.0 80.0 80.0 5.00 25.14 126.93 0.47 2.23
2 0.0045 24 16.7 16.7 33.3 37.5 37.5 41.7 45.8 54.2 62.5 66.7 1.75 3.82 9.42 0.89 1.27
3 0.0063 31 12.9 16.1 22.6 32.3 41.9 41.9 51.6 51.6 58.1 58.1 1.78 4.19 11.48 0.90 1.27
4 0.0082 31 9.7 16.1 19.4 22.6 35.5 45.2 45.2 54.8 61.3 61.3 1.70 3.74 9.47 0.90 1.25
5 0.0100 34 5.9 23.5 32.4 41.2 41.2 47.1 50.0 52.9 55.9 58.8 1.89 4.62 12.97 0.89 1.31
6 0.0118 47 4.3 6.4 17.0 27.7 36.2 42.6 48.9 53.2 59.6 66.0 1.80 4.36 12.22 0.91 1.27
7 0.0137 49 10.2 18.4 24.5 32.7 40.8 44.9 44.9 53.1 61.2 65.3 1.92 5.10 16.19 0.89 1.31
8 0.0155 46 4.3 8.7 19.6 26.1 28.3 37.0 41.3 52.2 56.5 56.5 1.61 3.29 7.66 0.92 1.22
9 0.0173 59 13.6 22.0 27.1 33.9 35.6 37.3 42.4 49.2 52.5 55.9 1.76 4.11 11.74 0.89 1.27
10 0.0192 70 8.6 21.4 27.1 32.9 38.6 41.4 48.6 52.9 60.0 64.3 2.06 6.36 24.97 0.88 1.35
11 0.0210 59 5.1 11.9 20.3 25.4 33.9 39.0 45.8 57.6 61.0 69.5 1.86 5.08 17.52 0.91 1.28
12 0.0229 72 13.9 22.2 31.9 43.1 51.4 59.7 62.5 68.1 70.8 72.2 2.54 10.00 48.21 0.85 1.48
13 0.0247 61 13.1 19.7 21.3 27.9 29.5 37.7 44.3 50.8 57.4 60.7 1.71 3.71 9.27 0.90 1.26
14 0.0265 84 4.8 14.3 19.0 32.1 38.1 41.7 48.8 53.6 57.1 63.1 2.02 7.11 36.69 0.90 1.32
15 0.0284 83 13.3 21.7 30.1 37.3 47.0 49.4 57.8 60.2 65.1 69.9 2.37 8.79 40.97 0.86 1.43
16 0.0302 87 12.6 24.1 32.2 36.8 44.8 47.1 52.9 56.3 57.5 58.6 2.00 5.17 15.10 0.87 1.35
17 0.0321 75 8.0 13.3 20.0 30.7 41.3 45.3 46.7 53.3 57.3 62.7 2.04 6.39 25.12 0.89 1.33
18 0.0339 92 13.0 27.2 32.6 40.2 44.6 50.0 53.3 59.8 59.8 64.1 1.96 5.16 16.01 0.88 1.33
19 0.0357 101 8.9 17.8 23.8 29.7 36.6 42.6 49.5 56.4 61.4 65.3 2.02 6.63 30.94 0.89 1.33
20 0.0376 88 12.5 18.2 22.7 29.5 33.0 40.9 47.7 55.7 60.2 63.6 2.09 6.68 27.10 0.88 1.35
21 0.0394 89 7.9 22.5 33.7 40.4 44.9 50.6 55.1 64.0 66.3 68.5 2.28 8.54 43.74 0.87 1.40
22 0.0412 92 17.4 22.8 32.6 33.7 43.5 50.0 57.6 62.0 64.1 65.2 2.10 6.31 23.72 0.86 1.37
23 0.0431 106 10.4 25.5 36.8 42.5 46.2 49.1 56.6 60.4 64.2 65.1 2.34 7.99 32.17 0.86 1.43
24 0.0449 96 10.4 17.7 29.2 34.4 38.5 41.7 44.8 52.1 56.3 61.5 1.99 5.90 22.65 0.88 1.33
25 0.0468 99 6.1 15.2 22.2 34.3 41.4 47.5 48.5 54.5 59.6 66.7 2.04 6.37 25.54 0.89 1.33
26 0.0486 100 13.0 21.0 27.0 33.0 40.0 44.0 49.0 54.0 58.0 62.0 2.01 5.87 21.57 0.88 1.34
27 0.0504 117 11.1 20.5 27.4 31.6 38.5 41.9 50.4 54.7 57.3 64.1 1.97 5.38 17.23 0.88 1.33
28 0.0523 103 7.8 16.5 22.3 28.2 36.9 42.7 50.5 54.4 56.3 61.2 1.81 4.46 12.95 0.90 1.28
29 0.0541 119 10.1 21.8 30.3 33.6 42.9 47.1 50.4 55.5 55.5 62.2 2.04 6.42 27.75 0.88 1.34
30 0.0560 99 7.1 12.1 20.2 26.3 34.3 42.4 45.5 49.5 57.6 59.6 1.65 3.49 8.62 0.91 1.23
31 0.0578 117 7.7 19.7 25.6 34.2 38.5 43.6 47.0 53.8 57.3 67.5 2.07 6.57 27.43 0.88 1.35
32 0.0596 115 12.2 17.4 20.9 27.8 38.3 47.0 54.8 63.5 65.2 66.1 2.10 6.94 30.77 0.88 1.35
33 0.0615 110 11.8 20.9 26.4 30.9 38.2 48.2 50.9 54.5 62.7 66.4 1.86 4.59 13.08 0.89 1.30
34 0.0633 124 9.7 21.0 28.2 36.3 43.5 49.2 53.2 58.1 60.5 63.7 2.16 6.76 25.54 0.87 1.38
35 0.0651 119 7.6 18.5 26.1 35.3 44.5 47.9 52.1 58.0 60.5 66.4 2.00 5.67 19.60 0.88 1.33
36 0.0670 114 10.5 21.1 28.9 38.6 43.9 50.0 55.3 58.8 63.2 64.9 2.41 9.98 55.06 0.87 1.43
37 0.0688 133 11.3 17.3 23.3 31.6 38.3 42.9 48.1 51.9 55.6 60.2 1.77 4.23 12.52 0.90 1.27
38 0.0707 131 5.3 21.4 28.2 37.4 42.7 47.3 51.9 56.5 58.8 63.4 2.09 6.51 25.47 0.88 1.36
39 0.0725 129 9.3 22.5 27.9 31.8 41.1 47.3 52.7 55.0 60.5 64.3 2.04 6.02 22.20 0.88 1.34
40 0.0743 130 7.7 20.0 24.6 29.2 33.8 37.7 44.6 50.8 56.2 60.8 1.88 5.65 24.07 0.90 1.29
41 0.0762 121 9.9 20.7 31.4 39.7 47.1 53.7 58.7 61.2 66.1 68.6 2.53 10.82 59.52 0.86 1.46
42 0.0780 136 6.6 16.9 22.8 30.1 39.0 43.4 48.5 52.9 58.1 61.0 1.85 4.81 15.40 0.90 1.29
43 0.0799 130 7.7 16.9 28.5 33.8 40.8 48.5 50.8 53.8 57.7 65.4 1.94 5.38 18.53 0.89 1.31
44 0.0817 139 13.7 18.7 23.7 30.2 35.3 43.9 48.2 54.7 59.0 64.7 2.08 6.39 24.40 0.88 1.35
45 0.0835 129 12.4 24.8 32.6 37.2 41.1 45.0 50.4 54.3 60.5 65.1 2.02 5.84 21.32 0.87 1.34
46 0.0854 133 9.0 15.8 23.3 30.1 33.8 40.6 45.1 49.6 59.4 62.4 2.38 11.89 92.27 0.88 1.40
47 0.0872 136 12.5 19.9 27.2 32.4 40.4 46.3 50.7 55.9 60.3 61.8 2.04 5.96 21.50 0.87 1.35
48 0.0890 134 7.5 18.7 29.9 35.8 38.8 44.0 51.5 60.4 60.4 64.9 1.95 5.37 18.28 0.88 1.32
49 0.0909 143 11.9 20.3 32.2 39.9 46.2 52.4 58.7 61.5 65.7 68.5 2.34 8.51 40.05 0.85 1.42
50 0.0927 145 8.3 20.0 25.5 33.1 40.7 46.2 51.0 55.9 62.1 68.3 2.19 7.78 36.10 0.88 1.37
51 0.0946 146 6.2 15.1 24.7 32.9 37.7 49.3 53.4 60.3 63.0 65.8 2.06 6.37 24.08 0.89 1.34
52 0.0964 144 9.7 21.5 29.9 35.4 42.4 45.8 49.3 55.6 60.4 64.6 2.14 7.16 31.52 0.87 1.37
53 0.0982 141 10.6 22.0 26.2 33.3 39.0 48.2 51.1 53.9 58.9 64.5 2.24 8.53 47.21 0.87 1.39
54 0.1001 149 12.8 20.1 29.5 38.9 45.6 51.0 55.7 59.7 63.1 66.4 2.26 7.56 31.09 0.86 1.41
55 0.1019 151 6.6 22.5 31.1 40.4 46.4 55.0 60.3 65.6 68.9 70.9 2.59 12.17 82.12 0.86 1.47
56 0.1038 154 15.6 23.4 33.1 40.9 44.2 45.5 50.0 53.9 58.4 64.3 2.42 10.34 63.01 0.85 1.43
57 0.1056 151 13.2 19.2 26.5 35.8 43.0 47.7 53.0 55.6 57.6 62.3 2.16 7.14 31.36 0.86 1.38
58 0.1074 149 9.4 16.1 30.2 36.9 40.3 45.0 49.7 54.4 59.7 65.1 2.00 5.54 18.30 0.88 1.34
59 0.1093 151 10.6 15.2 23.8 31.1 39.7 48.3 54.3 60.3 60.9 64.9 1.96 5.25 16.85 0.88 1.33
60 0.1111 155 9.0 18.1 25.2 33.5 40.6 46.5 53.5 58.7 60.0 65.2 2.20 7.61 33.85 0.87 1.38
$$
For inline graphs use a Java browser
Totals of Observed Distributions (averages) :
6282 10.1 19.4 27.1 34.2 40.6 46.3 51.3 56.4 60.3 64.5 2.09 6.76 29.68 0.46 0.00
Centric Moments of Intensity
CENTRIC MOMENTS OF INTENSITY: 1Bar N(Z)
-----------------------------
THEORETICAL Distribution
Nref Nz(0.1 - 0.2 - 0.3 - 0.4 - 0.5 - 0.6 - 0.7 - 0.8 - 0.9 -1.0) Moment(Z2 Z3 Z4 E1 E3)
24.8 34.5 41.6 47.3 52.1 56.1 59.7 62.9 65.7 68.3 3.00 15.00 105.00
Observed distribution in ranges of 4*((Sintheta/Lambda)**2)
Range Nref N(Z) Moment2 Moment3 Moment4
----- ---- ---- ------- ------- -------
$TABLE: Centric Moments of E for k = 1,3,4,6,8:
$GRAPHS : 4th Moment of E (Expected = 3, Perfect Twin = 2):0|0.111x0|5:2,14:
: 1st & 3rd Moments of E (Expected = 0.798, 1.596, Perfect Twin = 0.886, 1.329):0|0.111x0|4:2,17,18:
: 6th & 8th Moments of E (Expected = 15, 105, Perfect Twin = 6, 24):0|0.111x0|120:2,15,16:
$$
Resln_Range 1/resol^2 Nref Nz1 Nz2 Nz3 Nz4 Nz5 Nz6 Nz7 Nz8 Nz9 Nz10 MomentZ2 MomentZ3 MomentZ4 MomentE1 MomentE3 $$
$$
1 0.0026 1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.00 1.00 1.00 1.00 1.00
2 0.0045 1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 100.0 100.0 1.00 1.00 1.00 1.00 1.00
3 0.0063 6 0.0 33.3 50.0 50.0 50.0 50.0 50.0 50.0 50.0 50.0 2.13 5.10 12.51 0.83 1.42
4 0.0082 1 100.0 100.0 100.0 100.0 100.0 100.0 100.0 100.0 100.0 100.0 1.00 1.00 1.00 1.00 1.00
5 0.0100 1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 100.0 1.00 1.00 1.00 1.00 1.00
6 0.0118 3 33.3 33.3 66.7 66.7 66.7 66.7 66.7 66.7 100.0 100.0 2.06 4.75 11.35 0.78 1.40
7 0.0137 6 50.0 66.7 83.3 83.3 83.3 83.3 83.3 83.3 83.3 83.3 5.15 28.58 158.75 0.61 2.21
8 0.0155 4 0.0 25.0 25.0 75.0 75.0 75.0 100.0 100.0 100.0 100.0 1.19 1.59 2.30 0.97 1.07
9 0.0173 2 0.0 0.0 50.0 50.0 50.0 50.0 50.0 100.0 100.0 100.0 1.24 1.73 2.51 0.97 1.09
10 0.0192 2 50.0 50.0 50.0 50.0 50.0 50.0 50.0 50.0 100.0 100.0 1.93 3.79 7.43 0.80 1.38
11 0.0210 5 20.0 20.0 20.0 20.0 20.0 20.0 40.0 60.0 60.0 60.0 1.35 1.97 3.07 0.91 1.15
12 0.0229 5 0.0 20.0 40.0 40.0 40.0 40.0 40.0 40.0 40.0 40.0 1.91 4.33 10.58 0.86 1.34
13 0.0247 7 42.9 42.9 42.9 42.9 42.9 42.9 71.4 71.4 71.4 71.4 1.87 3.77 7.98 0.79 1.35
14 0.0265 6 16.7 50.0 50.0 50.0 50.0 50.0 50.0 50.0 66.7 66.7 2.37 7.04 22.76 0.82 1.47
15 0.0284 3 0.0 0.0 33.3 33.3 33.3 66.7 66.7 66.7 66.7 66.7 1.56 2.89 5.69 0.93 1.20
16 0.0302 5 60.0 60.0 60.0 80.0 80.0 80.0 80.0 80.0 80.0 80.0 3.27 12.50 49.11 0.73 1.74
17 0.0321 2 0.0 0.0 0.0 0.0 0.0 0.0 50.0 100.0 100.0 100.0 1.00 1.01 1.02 1.00 1.00
18 0.0339 4 0.0 0.0 0.0 25.0 25.0 25.0 25.0 25.0 25.0 25.0 1.92 4.50 11.20 0.87 1.33
19 0.0357 6 33.3 50.0 50.0 66.7 83.3 83.3 83.3 83.3 83.3 83.3 3.83 17.73 83.70 0.73 1.86
20 0.0376 4 25.0 50.0 50.0 50.0 50.0 75.0 75.0 75.0 75.0 75.0 2.65 8.18 25.94 0.78 1.57
21 0.0394 6 0.0 0.0 33.3 33.3 50.0 50.0 50.0 66.7 66.7 66.7 2.10 6.04 19.00 0.90 1.36
22 0.0412 5 20.0 20.0 20.0 20.0 20.0 40.0 40.0 40.0 40.0 40.0 2.01 4.87 12.73 0.82 1.37
23 0.0431 7 0.0 0.0 0.0 28.6 28.6 28.6 28.6 42.9 42.9 42.9 1.34 1.97 2.97 0.94 1.14
24 0.0449 5 20.0 20.0 40.0 60.0 60.0 60.0 60.0 60.0 60.0 60.0 2.11 5.47 15.11 0.86 1.39
25 0.0468 5 40.0 60.0 60.0 60.0 60.0 60.0 60.0 60.0 60.0 60.0 2.91 9.88 35.04 0.73 1.65
26 0.0486 6 33.3 33.3 33.3 50.0 50.0 50.0 66.7 66.7 66.7 66.7 3.14 12.36 50.88 0.77 1.68
27 0.0504 5 60.0 60.0 60.0 60.0 60.0 60.0 60.0 60.0 60.0 80.0 2.58 7.36 22.04 0.72 1.57
28 0.0523 7 14.3 14.3 14.3 14.3 14.3 14.3 28.6 42.9 57.1 57.1 2.95 12.11 52.56 0.83 1.59
29 0.0541 7 14.3 28.6 42.9 42.9 57.1 71.4 85.7 85.7 85.7 85.7 2.52 8.70 32.83 0.84 1.48
30 0.0560 6 50.0 50.0 50.0 50.0 50.0 50.0 66.7 83.3 83.3 83.3 2.02 4.37 9.95 0.79 1.40
31 0.0578 9 44.4 66.7 66.7 66.7 77.8 77.8 88.9 88.9 88.9 88.9 3.52 17.12 89.04 0.79 1.74
32 0.0596 4 25.0 25.0 25.0 25.0 25.0 50.0 50.0 50.0 50.0 50.0 1.75 3.67 8.31 0.88 1.28
33 0.0615 4 0.0 0.0 0.0 0.0 25.0 25.0 25.0 25.0 25.0 50.0 1.68 3.11 5.94 0.89 1.26
34 0.0633 6 33.3 50.0 50.0 50.0 50.0 66.7 66.7 66.7 66.7 66.7 2.06 4.68 10.98 0.81 1.40
35 0.0651 7 14.3 14.3 28.6 28.6 28.6 28.6 42.9 42.9 42.9 42.9 1.72 3.40 7.11 0.86 1.28
36 0.0670 8 25.0 25.0 25.0 37.5 37.5 50.0 50.0 50.0 50.0 50.0 3.22 14.43 68.93 0.78 1.66
37 0.0688 11 0.0 18.2 27.3 45.5 54.5 54.5 54.5 54.5 54.5 54.5 2.12 5.51 15.45 0.86 1.39
38 0.0707 9 22.2 22.2 33.3 44.4 44.4 55.6 77.8 77.8 77.8 77.8 2.95 12.08 54.03 0.79 1.60
39 0.0725 6 33.3 33.3 33.3 33.3 33.3 50.0 50.0 50.0 50.0 50.0 1.87 3.75 7.82 0.78 1.35
40 0.0743 5 20.0 20.0 20.0 20.0 40.0 40.0 40.0 40.0 40.0 60.0 1.45 2.33 3.89 0.91 1.18
41 0.0762 7 28.6 28.6 28.6 42.9 42.9 42.9 42.9 42.9 42.9 42.9 2.90 11.19 46.47 0.79 1.60
42 0.0780 7 28.6 28.6 57.1 57.1 71.4 71.4 71.4 71.4 71.4 71.4 2.34 6.86 21.62 0.83 1.46
43 0.0799 8 25.0 25.0 50.0 50.0 50.0 50.0 62.5 62.5 62.5 62.5 2.54 7.60 23.85 0.80 1.53
44 0.0817 10 10.0 10.0 20.0 40.0 60.0 60.0 60.0 70.0 70.0 80.0 2.19 6.71 23.13 0.88 1.38
45 0.0835 7 0.0 14.3 14.3 14.3 14.3 28.6 28.6 28.6 28.6 28.6 1.91 4.83 13.64 0.89 1.31
46 0.0854 6 16.7 50.0 50.0 66.7 83.3 83.3 83.3 83.3 83.3 83.3 2.93 11.32 45.70 0.83 1.60
47 0.0872 10 10.0 30.0 40.0 40.0 40.0 40.0 50.0 80.0 80.0 80.0 1.60 3.11 6.72 0.91 1.22
48 0.0890 5 20.0 20.0 20.0 20.0 20.0 20.0 20.0 20.0 40.0 40.0 1.59 2.94 5.88 0.89 1.23
49 0.0909 11 0.0 27.3 27.3 27.3 36.4 36.4 36.4 36.4 45.5 45.5 2.13 5.55 15.68 0.85 1.40
50 0.0927 6 0.0 0.0 16.7 16.7 33.3 50.0 66.7 66.7 66.7 66.7 1.95 4.73 12.25 0.89 1.33
51 0.0946 9 44.4 55.6 66.7 66.7 66.7 66.7 66.7 77.8 77.8 77.8 4.63 25.93 152.91 0.64 2.06
52 0.0964 8 25.0 50.0 50.0 62.5 62.5 62.5 62.5 62.5 62.5 62.5 2.65 8.24 27.14 0.79 1.57
53 0.0982 9 33.3 44.4 55.6 55.6 66.7 66.7 77.8 77.8 77.8 77.8 3.73 18.15 94.36 0.73 1.81
54 0.1001 5 0.0 20.0 20.0 20.0 20.0 20.0 20.0 40.0 40.0 40.0 1.39 2.16 3.55 0.93 1.15
55 0.1019 10 20.0 60.0 60.0 60.0 60.0 60.0 60.0 70.0 70.0 70.0 2.97 10.49 40.09 0.74 1.66
56 0.1038 9 0.0 0.0 0.0 0.0 0.0 11.1 22.2 22.2 22.2 22.2 1.42 2.48 4.85 0.95 1.15
57 0.1056 8 50.0 62.5 75.0 75.0 75.0 87.5 87.5 87.5 87.5 87.5 3.52 15.78 75.69 0.69 1.78
58 0.1074 8 25.0 37.5 50.0 50.0 50.0 50.0 62.5 62.5 62.5 62.5 2.15 5.68 16.60 0.81 1.42
59 0.1093 8 12.5 37.5 50.0 50.0 50.0 62.5 62.5 62.5 62.5 62.5 2.46 7.35 23.19 0.81 1.50
60 0.1111 10 20.0 30.0 30.0 40.0 40.0 60.0 60.0 80.0 80.0 80.0 3.62 19.09 107.96 0.78 1.75
$$
For inline graphs use a Java browser
Totals of Observed Distributions (averages) :
363 20.9 31.4 38.3 43.5 47.4 51.8 57.0 61.4 63.4 64.7 2.46 8.45 34.60 9.94 0.02
Cumulative Intensity Distribution
$TABLE: Cumulative intensity distribution:
$GRAPHS
:Cumulative intensity distribution (Acentric and centric)
:N:1,2,3,4,5,6:
$$
Z Acent_theor Acent_twin Acent_obser Centric_theor Centric_obser $$
$$
0.0 0.0 0.0 0.0 0.0 0.0
0.1 9.5 1.8 10.1 24.8 20.9
0.2 18.1 6.2 19.4 34.5 31.4
0.3 25.9 12.2 27.1 41.6 38.3
0.4 33.0 19.1 34.2 47.3 43.5
0.5 39.3 26.4 40.6 52.1 47.4
0.6 45.1 33.7 46.3 56.1 51.8
0.7 50.3 40.8 51.3 59.7 57.0
0.8 55.1 47.5 56.4 62.9 61.4
0.9 59.3 53.7 60.3 65.7 63.4
1.0 63.2 59.4 64.5 68.3 64.7
$$
For inline graphs use a Java browser
Mean Amplitude vs. Resolution
$TABLE: Amplitude analysis against resolution:
$GRAPHS:Mn(F) v. resolution:N:2,9::Mn(F/sd) v. resolution:N:2,12:
$$
Range 1/resol^2 Dmax Nref Mn(I) Mn(sd) Mn(I)/Mn(sd) Mn(I/sd) Mn(F) Mn(sd) Mn(F)/Mn(sd) Mn(F/sd) $$
$$
1 0.0026 19.45 11 3114.26 158.51 19.65 6.26 260.43 14.78 17.62 14.05
2 0.0045 14.94 25 3807.86 249.74 15.25 14.40 454.99 16.32 27.88 28.72
3 0.0063 12.58 37 7657.67 471.53 16.24 16.51 634.80 20.21 31.41 32.87
4 0.0082 11.07 32 6812.98 407.96 16.70 16.65 610.98 18.91 32.31 33.25
5 0.0100 10.00 35 8519.42 439.25 19.40 19.26 679.12 17.81 38.14 38.41
6 0.0118 9.19 50 6159.06 322.12 19.12 18.58 584.20 15.99 36.54 37.09
7 0.0137 8.55 55 5416.44 335.75 16.13 15.88 518.86 16.97 30.57 31.64
8 0.0155 8.03 50 6212.92 366.54 16.95 17.48 595.25 17.97 33.13 34.81
9 0.0173 7.59 61 5302.27 309.28 17.14 15.66 534.56 16.86 31.70 31.28
10 0.0192 7.22 72 4756.14 309.74 15.36 15.00 498.82 17.04 29.27 29.91
11 0.0210 6.90 64 3463.51 218.35 15.86 15.22 441.18 14.68 30.05 30.30
12 0.0229 6.61 77 2855.25 201.02 14.20 13.34 372.50 15.10 24.67 26.62
13 0.0247 6.36 68 3291.20 216.47 15.20 13.71 420.04 15.89 26.43 27.32
14 0.0265 6.14 90 3023.66 201.05 15.04 14.53 405.84 14.58 27.84 28.93
15 0.0284 5.94 86 2725.16 190.06 14.34 13.11 371.86 14.98 24.82 26.16
16 0.0302 5.75 92 3125.49 207.64 15.05 12.88 396.28 16.09 24.63 25.60
17 0.0321 5.59 77 2796.33 196.05 14.26 13.61 389.78 15.33 25.42 27.12
18 0.0339 5.43 96 3187.45 215.36 14.80 13.09 398.35 15.74 25.31 26.09
19 0.0357 5.29 107 3553.96 237.56 14.96 13.93 433.92 16.43 26.41 27.70
20 0.0376 5.16 92 4539.63 272.84 16.64 14.58 487.25 17.45 27.93 29.10
21 0.0394 5.04 95 3886.52 244.81 15.88 14.12 450.51 16.39 27.49 28.14
22 0.0412 4.92 97 5019.83 318.31 15.77 14.03 499.56 18.65 26.79 28.01
23 0.0431 4.82 113 3907.38 243.07 16.07 13.68 447.03 16.44 27.19 27.22
24 0.0449 4.72 101 4522.45 308.59 14.66 13.74 490.29 18.98 25.84 27.38
25 0.0468 4.62 104 5158.64 311.57 16.56 14.73 524.22 18.04 29.07 29.38
26 0.0486 4.54 106 5459.66 330.48 16.52 14.24 529.37 19.04 27.80 28.45
27 0.0504 4.45 122 5106.47 314.80 16.22 14.50 517.84 18.78 27.58 28.93
28 0.0523 4.37 110 5917.90 390.39 15.16 14.26 564.42 20.71 27.26 28.39
29 0.0541 4.30 126 3977.73 257.27 15.46 13.34 457.16 17.83 25.64 26.61
30 0.0560 4.23 105 4193.98 274.04 15.30 13.78 482.70 18.94 25.48 27.49
31 0.0578 4.16 126 4406.03 289.01 15.25 13.53 478.35 18.67 25.62 27.02
32 0.0596 4.09 119 3902.88 252.25 15.47 13.44 455.44 18.38 24.78 26.81
33 0.0615 4.03 114 3968.03 273.13 14.53 12.77 456.55 19.30 23.66 25.48
34 0.0633 3.97 130 3154.26 233.54 13.51 11.47 402.30 19.56 20.57 22.89
35 0.0651 3.92 126 3592.38 252.75 14.21 12.32 437.61 19.11 22.89 24.58
36 0.0670 3.86 122 4018.54 296.59 13.55 12.09 449.38 20.44 21.98 24.09
37 0.0688 3.81 144 3388.78 243.24 13.93 12.14 429.41 19.61 21.90 24.18
38 0.0707 3.76 140 3195.09 236.68 13.50 11.31 408.54 19.71 20.73 22.50
39 0.0725 3.71 135 2812.84 222.12 12.66 10.91 384.40 19.87 19.35 21.79
40 0.0743 3.67 135 2428.28 198.18 12.25 10.92 366.76 19.71 18.61 21.75
41 0.0762 3.62 128 2702.14 228.24 11.84 10.04 365.13 21.04 17.35 20.00
42 0.0780 3.58 143 2500.45 207.09 12.07 10.69 370.18 19.86 18.64 21.25
43 0.0799 3.54 138 2317.56 197.98 11.71 10.10 351.26 20.00 17.56 20.11
44 0.0817 3.50 149 2237.04 201.25 11.12 9.77 344.18 20.62 16.69 19.55
45 0.0835 3.46 136 2087.72 193.03 10.82 9.18 328.14 21.60 15.19 18.36
46 0.0854 3.42 139 2274.42 194.25 11.71 10.15 347.15 20.02 17.34 20.23
47 0.0872 3.39 146 1807.99 179.83 10.05 8.76 308.63 21.14 14.60 17.54
48 0.0890 3.35 139 1676.14 174.08 9.63 8.59 299.54 21.60 13.87 17.14
49 0.0909 3.32 154 1768.72 185.62 9.53 7.81 296.23 22.58 13.12 15.63
50 0.0927 3.28 151 1423.12 164.57 8.65 7.53 274.37 21.74 12.62 14.91
51 0.0946 3.25 155 1428.39 166.87 8.56 7.42 271.34 22.56 12.03 14.72
52 0.0964 3.22 152 1222.58 153.26 7.98 7.01 251.54 22.68 11.09 13.95
53 0.0982 3.19 150 1387.26 161.42 8.59 7.29 266.75 22.33 11.94 14.56
54 0.1001 3.16 154 1104.86 154.53 7.15 6.40 239.27 23.65 10.12 12.81
55 0.1019 3.13 161 1019.64 150.71 6.77 5.76 224.23 25.15 8.92 11.47
56 0.1038 3.10 163 1233.89 164.61 7.50 6.56 251.83 23.81 10.57 13.18
57 0.1056 3.08 159 1089.99 160.80 6.78 5.99 236.54 24.71 9.57 12.07
58 0.1074 3.05 157 1099.32 154.02 7.14 6.38 240.09 23.48 10.23 12.72
59 0.1093 3.03 159 945.77 143.96 6.57 5.98 224.11 23.63 9.49 11.94
60 0.1111 3.00 165 858.80 146.58 5.86 5.43 211.19 25.00 8.45 10.87
$$
For inline graphs use a Java browser
TOTALS 6645 2945.45 224.82 13.10 10.92 378.91 20.01 18.93 21.78
Minimum F = 8.609
with SD = 4.133
Maximum F = 1759.353
with SD = 56.865
Anisotropic Analysis: FALLOFF
ANALYSIS OF THE ANISOTROPY OF THE DATA ACCORDING TO THE FALLOFF PROCEDURE.
--------------------------------------------------------------------------
Direction 1 is perpendicular to b* and Direction 3
Direction 2 is along b*
Direction 3 is perpendicular to a* and b*
$TABLE: Anisotropy analysis (FALLOFF). Example run with aucn data :
$GRAPHS:Mn(F) v. resolution:A:1,2,3,4,5:: Mn(F/sd) v. resolution:A:1,6,7,8,9:: No. reflections v. resolution:A:1,10,11,12,13:
$$
1/resol^2 Mn(F(d1)) Mn(F(d2)) Mn(F(d3)) Mn(F(ov)) Mn(F/sd(d1)) Mn(F/sd(d2)) Mn(F/sd(d3)) Mn(F/sd(ov)) N(d1) N(d2) N(d3) N(ov)
$$
$$
0.00185 0.00 0.00 0.00 39.13 0.00 0.00 0.00 2.48 0 0 0 96
0.00370 819.51 819.51 57.99 450.51 42.81 42.81 3.31 29.14 24 24 48 240
0.00556 382.41 382.41 607.37 563.35 28.14 28.14 24.68 29.07 16 16 128 560
0.00741 790.01 790.01 624.48 623.54 41.03 41.03 24.59 32.00 56 56 112 544
0.00926 522.18 522.18 520.40 680.94 36.45 36.45 33.30 37.89 56 56 96 592
0.01111 724.79 724.79 365.27 613.74 45.12 45.12 27.36 36.81 64 64 96 672
0.01296 358.27 358.27 478.79 508.79 34.28 34.28 22.00 31.25 56 56 128 880
0.01481 418.94 418.94 485.85 557.43 34.29 34.29 26.24 34.13 72 72 144 800
0.01667 533.33 533.33 638.28 566.85 34.78 34.78 27.25 32.03 120 120 144 992
0.01852 491.46 491.46 314.57 494.37 29.68 29.68 21.02 30.33 32 32 128 1056
0.02037 536.10 536.10 480.86 462.46 37.41 37.41 21.63 29.59 152 152 144 1136
0.02222 409.41 409.41 401.34 378.80 30.90 30.90 22.05 27.44 64 64 240 1152
0.02407 422.23 422.23 443.98 411.66 37.63 37.63 22.34 26.24 40 40 240 1008
0.02593 348.70 348.70 384.90 416.21 30.36 30.36 21.41 28.04 80 80 192 1312
0.02778 384.02 384.02 333.55 341.89 31.78 31.78 22.87 26.08 152 152 240 1536
0.02963 370.71 370.71 458.97 416.35 23.77 23.77 22.16 25.17 144 144 224 1408
0.03148 410.64 410.64 468.62 385.86 31.99 31.99 28.10 27.10 88 88 240 1408
0.03333 420.14 420.14 640.04 418.02 27.29 27.29 26.14 26.35 112 112 224 1424
0.03518 390.43 390.43 446.53 426.03 29.20 29.20 22.57 26.58 112 112 224 1520
0.03704 439.67 439.67 388.85 447.09 24.31 24.31 25.53 28.52 128 128 240 1648
0.03889 471.23 471.23 451.45 476.75 32.63 32.63 25.76 28.86 144 144 240 1552
0.04074 704.46 704.46 640.41 510.16 43.78 43.78 22.93 27.54 88 88 240 1520
0.04259 417.23 417.23 434.28 420.29 30.73 30.73 24.78 26.57 136 136 208 1664
0.04444 465.88 465.88 496.59 497.18 29.86 29.86 24.21 27.40 192 192 288 1792
0.04630 523.27 523.27 565.13 511.56 31.91 31.91 24.48 28.73 88 88 272 1632
0.04815 475.06 475.06 630.38 543.90 31.17 31.17 25.78 28.95 152 152 288 1808
0.05000 566.35 566.35 513.31 512.28 32.93 32.93 20.34 27.73 136 136 288 1840
0.05185 569.79 569.79 517.95 546.26 30.12 30.12 27.46 28.67 96 96 288 1744
0.05370 388.66 388.66 539.90 492.37 25.77 25.77 21.19 26.93 160 160 288 1936
0.05556 411.67 411.67 421.87 467.89 30.15 30.15 20.51 26.48 168 168 272 1840
0.05741 464.17 464.17 455.01 450.97 29.49 29.49 23.52 26.31 136 136 320 1936
0.05926 448.93 448.93 393.48 466.55 29.73 29.73 22.92 26.37 152 152 320 1920
0.06111 370.91 370.91 568.44 480.74 24.64 24.64 25.76 26.45 136 136 304 1984
0.06296 302.14 302.14 384.64 393.62 18.61 18.61 22.12 22.14 128 128 304 1904
0.06481 323.13 323.13 489.78 439.71 22.89 22.89 25.59 24.86 160 160 256 2144
0.06667 334.44 334.44 495.77 456.88 21.71 21.71 24.11 23.82 176 176 368 2048
0.06852 396.84 396.84 520.83 435.86 25.32 25.32 27.07 24.38 184 184 336 2144
0.07037 348.61 348.61 435.76 396.30 21.46 21.46 20.05 21.51 184 184 288 2320
0.07222 324.98 324.98 470.26 402.59 21.62 21.62 25.17 22.48 200 200 272 2160
0.07407 346.64 346.64 413.67 376.13 22.80 22.80 23.29 22.46 184 184 320 2112
0.07593 287.55 287.55 447.11 346.91 16.72 16.72 19.94 18.62 184 184 256 2176
0.07778 295.41 295.41 351.68 372.92 17.05 17.05 22.49 21.21 184 184 320 2256
0.07963 343.51 343.51 405.09 353.68 21.46 21.46 22.04 20.41 152 152 400 2240
0.08148 295.67 295.67 367.95 336.49 18.03 18.03 23.51 18.81 192 192 304 2384
0.08333 314.89 314.89 424.77 341.56 18.02 18.02 21.09 18.84 168 168 272 2064
0.08518 267.19 267.19 383.31 344.77 16.64 16.64 23.40 20.03 168 168 432 2272
0.08704 309.72 309.72 351.55 319.44 18.68 18.68 21.60 18.18 168 168 320 2368
0.08889 218.95 218.95 382.12 295.58 11.97 11.97 23.21 16.69 232 232 304 2352
0.09074 249.70 249.70 424.79 302.41 14.55 14.55 22.57 16.03 200 200 336 2464
0.09259 248.55 248.55 378.50 284.17 14.55 14.55 18.66 15.23 192 192 336 2400
0.09444 203.53 203.53 344.79 262.82 11.41 11.41 19.51 14.08 208 208 416 2432
0.09630 212.67 212.67 270.20 252.49 11.36 11.36 16.65 13.81 224 224 368 2464
0.09815 269.68 269.68 291.35 266.07 16.30 16.30 15.45 14.68 176 176 320 2464
0.10000 198.36 198.36 356.46 244.69 9.59 9.59 21.51 13.02 184 184 320 2480
0.10185 182.25 182.25 279.81 223.28 8.94 8.94 15.74 11.46 240 240 352 2592
0.10370 220.66 220.66 342.49 257.37 11.81 11.81 20.04 13.55 272 272 416 2576
0.10555 196.99 196.99 278.28 230.73 9.87 9.87 15.76 11.76 200 200 320 2560
0.10741 214.61 214.61 274.60 237.67 12.29 12.29 15.96 12.62 184 184 400 2592
0.10926 182.14 182.14 239.95 225.22 9.60 9.60 14.56 11.96 200 200 352 2480
0.11111 173.30 173.30 273.37 210.63 8.71 8.71 18.20 10.93 248 248 320 2704
$$
For inline graphs use a Java browser
Average F (d1 d2 d3) + overall average: 345.14 345.14 0.00 379.04
$TEXT:Warning: $$ comment $$ WARNING: ***Beware-serious ANISOTROPY; data analyses may be invalid *** $$
number A-AX reflections less than 30.0 degrees from dir1 8544 number B-AX reflections less than 30.0 degrees from dir2 8544 number C-AX reflections less than 30.0 degrees from dir3 15856 number overall reflections 106304
TRUNCATE: Normal termination Times: User: 0.3s System: 0.0s Elapsed: 0:01
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Generated for you by baubles 0.0.6 on Thu Feb 14 10:41:23 2008