#CCP4I VERSION CCP4Interface 1.3.9
#CCP4I SCRIPT LOG scala
#CCP4I DATE 19 May 2003 12:12:27
#CCP4I USER mgwt
#CCP4I PROJECT 2003test
#CCP4I JOB_ID 10
#CCP4I SCRATCH /tmp/mgwt
#CCP4I HOSTNAME bragg3
#CCP4I PID 3753
***************************************************************************
* Information from CCP4Interface script
***************************************************************************
Sorting input MTZ file /y/people/mgwt/TEST/hg_a_1to84_h3.mtz
***************************************************************************
SORTMTZ
1###############################################################
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### CCP4 4.2: SORTMTZ version 4.2 : 08/08/02##
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User: mgwt Run date: 19/ 5/03 Run time:12:12:27
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.
Contents
Command Input
ASCEND/DESCEND
SORT KEYS
Data line--- ASCEND
Data line--- H K L M/ISYM BATCH
Input File Details
(Q)QOPEN: file opened on unit 1 Status: READONLY
Logical Name: /y/people/mgwt/TEST/hg_a_1to84_h3.mtz Filename: /y/people/mgwt/TEST/hg_a_1to84_h3.mtz
HEADER INFORMATION FROM INPUT MTZ FILE ON INDEX 1
* Title:
Integrating all images.
* Number of Datasets = 1
* Dataset ID, project/crystal name, dataset name, cell dimensions, wavelength:
1 HypF /
Hg
58.4407 58.4407 156.1607 90.0000 90.0000 120.0000
0.99970
* Number of Columns = 16
* Number of Reflections = 57725
* Missing value set to NaN in input mtz file
* Number of Batches = 84
* 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
* Cell Dimensions :
58.4407 58.4407 156.1607 90.0000 90.0000 120.0000
* Resolution Range :
0.00117 0.19380 ( 29.235 - 2.272 A )
* There is no sort order recorded in the MTZ header
* Space group = H3 (number 146)
5 sort keys, in columns 1 2 3 4 5
Output File Details
(Q)QOPEN: file opened on unit 2 Status: UNKNOWN
Logical Name: /y/people/mgwt/TEST/hg_a_1to84_h3_sorted.mtz Filename: /y/people/mgwt/TEST/hg_a_1to84_h3_sorted.mtz
57725 records passed to sort
Header Information For Output MTZ File
HEADER INFORMATION FOR OUTPUT MTZ FILE ON INDEX 1
* Title:
Integrating all images.
* Number of Datasets = 1
* Dataset ID, project/crystal name, dataset name, cell dimensions, wavelength:
1 HypF /
Hg
58.4407 58.4407 156.1607 90.0000 90.0000 120.0000
0.99970
* Number of Columns = 16
* Number of Reflections = 57725
* Missing value set to NaN in input mtz file
* Missing value set to NaN in output mtz file
* Number of Batches = 84
* 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
* Cell Dimensions :
58.4407 58.4407 156.1607 90.0000 90.0000 120.0000
* Resolution Range :
0.00117 0.19380 ( 29.220 - 2.272 A )
* Sort Order :
1 2 3 4 5
* Space group = H3 (number 146)
57725 records output
SORTMTZ: Normal termination
Times: User: 0.3s System: 0.1s Elapsed: 0:01
1###############################################################
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### CCP4 4.2: Scala version 4.2 : ##
###############################################################
User: mgwt Run date: 19/ 5/03 Run time:12:12:28
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: 3.1.20 *
* Date : 6/11/2002 *
* *
* 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
(Q)QOPEN: file opened on unit 1 Status: READONLY
Logical Name: HKLIN Filename: /y/people/mgwt/TEST/hg_a_1to84_h3_sorted.mtz
HEADER INFORMATION FROM INPUT MTZ FILE ON INDEX 1
* Title:
Integrating all images..
* Number of Datasets = 1
* Dataset ID, project/crystal name, dataset name, cell dimensions, wavelength:
1 HypF /
Hg
58.4407 58.4407 156.1607 90.0000 90.0000 120.0000
0.99970
* Number of Columns = 16
* Number of Reflections = 57725
* Missing value set to NaN in input mtz file
* Number of Batches = 84
* 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
* Cell Dimensions :
58.4407 58.4407 156.1607 90.0000 90.0000 120.0000
* Resolution Range :
0.00117 0.19380 ( 29.235 - 2.272 A )
* Sort Order :
1 2 3 4 5
* Space group = H3 (number 146)
* Input Program Labels :
H K L M/ISYM BATCH I SIGI IPR SIGIPR SCALE SIGSCALE TIME XDET YDET ROT SIGIC
SIGIPRC MPART FRACTIONCALC FLAG LP IMEAN SIGIMEAN ISUM SIGISUM
* Input File Labels :
H K L M/ISYM BATCH I SIGI IPR SIGIPR FRACTIONCALC XDET YDET ROT WIDTH LP MPART
* Lookup Table : the number indicates the input column no.
* Array element n corresponds to the nth program label
1 2 3 4 5 6 7 8 9 0 0 0 11 12 13
0 0 16 10 0 15 0 0 0 0
Reciprocal space symmetry
Space group: H3 (146) Point group: 3 Laue group: -3
Asymmetric unit: [-3] hkl:h>=0, k>0 00l:l>0
Original indices for reflection hkl with symmetry number ISYM
Bijvoet positive
ISYM ISYM ISYM
ISYM 1 +h,+k,+l 3 -h-k,+h,+l 5 +k,-h-k,+l
Bijvoet negative
ISYM ISYM ISYM
ISYM 2 -h,-k,-l 4 +h+k,-h,-l 6 -k,+h+k,-l
Data line--- name project HypF dataset Hg
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
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--- anomalous on
Data line--- output AVERAGE
Data line--- print cycles nooverlap
Data line--- RSIZE 80
Comment line--- ## This script run with the command ##########
Comment line--- # scala HKLIN /y/people/mgwt/TEST/hg_a_1to84_h3_sorted.mtz HKLOUT /y/people/mgwt/work/2003test_10_2_mtz.tmp SCALES
/y/people/mgwt/TEST/2003test_10.scala ROGUES /y/people/mgwt/TEST/2003test_10_rogues.log NORMPLOT /y/people/mgwt/TEST/2003test_10_n
ormplot.xmgr ANOMPLOT /y/people/mgwt/TEST/2003test_10_anomplot.xmgr PLOT /y/people/mgwt/TEST/2003test_10_surface_plot.plt
Comment line--- ################################################
Input keyworded commands (click for documentation):
NAME
project HypF dataset Hg
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
UNFIX
V
FIX
A0
UNFIX
A1
INITIAL
MEAN
TIE
surface 0.001
CYCLES
10 converge 0.3 reject 2
ANOMALOUS
on
OUTPUT
AVERAGE
PRINT
cycles nooverlap
RSIZE
80
Contents
Run number 1 consists of batches :-
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32
33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48
49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64
65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80
81 82 83 84
===== Dataset: HypF//Hg
Run(s): 1
> Wavelength and cell extracted from Batch headers, with rms variation:
> Wavelength: 0.999700 Cell: 58.351 58.351 155.876 90.000 90.000 120.000
> 0.000000 0.051 0.051 0.156 0.000 0.000 0.000
WARNING: some batches have different cells
Wavelength: 0.999700 Cell: 58.441 58.441 156.161 90.000 90.000 120.000
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: 29.2353 2.2716
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: 8.000 maximum deviation from weighted mean of all other observations
Reflections measured twice: 8.000 maximum deviation from weighted mean
Run 1, spindle axis is closest to b*, angle 70.6
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: HypF//Hg
Relative B-factor: 9 factors at intervals of 10.00 on rotation
Scales:
Along rotation axis: 9 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
===========================================
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 = 69
Matrix of number of overlaps between rotation ranges for each run,
for reflection observations which will be used for scaling
Each group is labelled "run_number.range"
Note that the number of ranges is one less than the number of scale factors
Initial scales for run 1
1.0000 0.9981 1.0279 1.0405 0.9998 0.9605 0.9896 1.0699 1.1008
===== Cycle 1 =====
Residual Sum( w Del**2) = 0.137E+06, restraint residual = 0.00 , total residual = 0.216E+06
Sum( w Del**2) / (m-n) = 7.236
2 eigenvalues filtered out, smallest = -0.108E-09, smallest filtered = -0.671E-10 Damping factor = 0.000
19001 observations used from 6805 independent reflections
Whole reflections rejected (all observations):
1170 too weak
0 outliers
B-factors normalised on point 4 in run 1
Mean and maximum shift/sd : 0.973 6.163 (parameter 15 K1.6.1 )
=== 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 K1.1.1
Old value: 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000
Shift : -0.504 -0.397 -0.523 0.154 -0.615 -0.683 -0.078 -0.265 -0.050 0.000
New value: -0.504 -0.397 -0.523 0.154 -0.615 -0.683 -0.078 -0.265 -0.050 1.000
Error : 0.259 0.210 0.186 0.191 0.192 0.193 0.195 0.197 0.176 0.021
Number : 2855 5245 5897 5887 5764 5578 5417 5116 3229 4072
Parameter: K1.2.1 K1.3.1 K1.4.1 K1.5.1 K1.6.1 K1.7.1 K1.8.1 K1.9.1 Y1.1 Y1.2
Old value: 0.998 1.028 1.041 1.000 0.961 0.990 1.070 1.101 0.000 0.000
Shift : 0.020 -0.002 0.079 -0.005 0.160 -0.021 0.134 -0.058 -0.001 0.000
New value: 1.018 1.026 1.120 0.995 1.120 0.968 1.203 1.043 -0.001 0.000
Error : 0.024 0.022 0.027 0.020 0.026 0.018 0.026 0.013 0.003 0.003
Number : 6487 8356 8303 8146 7884 7438 6518 4324 19001 19001
Parameter: Y1.3 Y1.4 Y1.5 Y1.6 Y1.7 Y1.8 Y1.9 Y1.10 Y1.11 Y1.12
Old value: 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Shift : 0.000 -0.001 0.001 0.000 0.000 -0.001 0.000 0.001 -0.001 -0.001
New value: 0.000 -0.001 0.001 0.000 0.000 -0.001 0.000 0.001 -0.001 -0.001
Error : 0.003 0.002 0.003 0.003 0.003 0.003 0.002 0.002 0.003 0.003
Number : 19001 19001 19001 19001 19001 19001 19001 19001 19001 19001
Parameter: Y1.13 Y1.14 Y1.15 Y1.16 Y1.17 Y1.18 Y1.19 Y1.20 Y1.21 Y1.22
Old value: 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Shift : 0.000 0.001 0.001 -0.001 0.000 -0.001 -0.002 0.001 0.000 0.002
New value: 0.000 0.001 0.001 -0.001 0.000 -0.001 -0.002 0.001 0.000 0.002
Error : 0.003 0.003 0.002 0.002 0.002 0.002 0.002 0.003 0.003 0.003
Number : 19001 19001 19001 19001 19001 19001 19001 19001 19001 19001
Parameter: Y1.23 Y1.24 Y1.25 Y1.26 Y1.27 Y1.28 Y1.29 Y1.30 Y1.31 Y1.32
Old value: 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Shift : 0.000 0.001 -0.003 0.001 -0.002 -0.004 0.000 0.000 0.002 0.000
New value: 0.000 0.001 -0.003 0.001 -0.002 -0.004 0.000 0.000 0.002 0.000
Error : 0.003 0.003 0.002 0.002 0.002 0.002 0.002 0.002 0.002 0.002
Number : 19001 19001 19001 19001 19001 19001 19001 19001 19001 19001
Parameter: Y1.33 Y1.34 Y1.35 Y1.36 Y1.37 Y1.38 Y1.39 Y1.40 Y1.41 Y1.42
Old value: 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Shift : 0.001 -0.002 -0.003 -0.001 0.003 -0.003 -0.004 -0.001 0.002 0.002
New value: 0.001 -0.002 -0.003 -0.001 0.003 -0.003 -0.004 -0.001 0.002 0.002
Error : 0.003 0.003 0.002 0.002 0.002 0.002 0.002 0.002 0.002 0.002
Number : 19001 19001 19001 19001 19001 19001 19001 19001 19001 19001
Parameter: Y1.43 Y1.44 Y1.45 Y1.46 Y1.47 Y1.48
Old value: 0.000 0.000 0.000 0.000 0.000 0.000
Shift : 0.001 -0.001 -0.001 -0.004 0.000 -0.002
New value: 0.001 -0.001 -0.001 -0.004 0.000 -0.002
Error : 0.002 0.002 0.003 0.002 0.002 0.003
Number : 19001 19001 19001 19001 19001 19001
FORMATTED UNKNOWN file opened on unit 1
Logical name: SCALES, Filename: /y/people/mgwt/TEST/2003test_10.scala
===== Cycle 2 =====
Residual Sum( w Del**2) = 0.398E+05, restraint residual = 0.132E+09, total residual = 0.104E+06
Sum( w Del**2) / (m-n) = 2.596
2 eigenvalues filtered out, smallest = 0.150E-04, smallest filtered = 0.101E-03 Damping factor = 0.000
15392 observations used from 5539 independent reflections
Whole reflections rejected (all observations):
1170 too weak
1266 outliers
B-factors normalised on point 9 in run 1
Mean and maximum shift/sd : 0.666 6.072 (parameter 17 K1.8.1 )
=== 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 K1.1.1
Old value: -0.504 -0.397 -0.523 0.154 -0.615 -0.683 -0.078 -0.265 -0.050 1.000
Shift : 0.206 -0.203 0.061 -0.122 -0.105 -0.131 -0.265 0.049 0.079 0.000
New value: -0.298 -0.600 -0.462 0.032 -0.720 -0.814 -0.343 -0.216 0.029 1.000
Error : 0.174 0.143 0.127 0.130 0.132 0.135 0.133 0.134 0.115 0.015
Number : 2299 4219 4758 4748 4669 4494 4424 4204 2651 3296
Parameter: K1.2.1 K1.3.1 K1.4.1 K1.5.1 K1.6.1 K1.7.1 K1.8.1 K1.9.1 Y1.1 Y1.2
Old value: 1.018 1.026 1.120 0.995 1.120 0.968 1.203 1.043 -0.001 0.000
Shift : -0.055 -0.011 -0.058 -0.011 -0.073 0.001 -0.097 0.000 0.000 0.000
New value: 0.963 1.015 1.062 0.983 1.048 0.970 1.107 1.043 -0.001 0.000
Error : 0.016 0.015 0.017 0.013 0.016 0.012 0.016 0.009 0.002 0.002
Number : 5217 6737 6708 6570 6372 6018 5325 3547 15392 15392
Parameter: Y1.3 Y1.4 Y1.5 Y1.6 Y1.7 Y1.8 Y1.9 Y1.10 Y1.11 Y1.12
Old value: 0.000 -0.001 0.001 0.000 0.000 -0.001 0.000 0.001 -0.001 -0.001
Shift : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.000 0.000
New value: 0.000 -0.002 0.001 0.000 -0.001 0.000 0.000 0.002 -0.001 -0.001
Error : 0.002 0.001 0.002 0.002 0.002 0.002 0.001 0.001 0.002 0.002
Number : 15392 15392 15392 15392 15392 15392 15392 15392 15392 15392
Parameter: Y1.13 Y1.14 Y1.15 Y1.16 Y1.17 Y1.18 Y1.19 Y1.20 Y1.21 Y1.22
Old value: 0.000 0.001 0.001 -0.001 0.000 -0.001 -0.002 0.001 0.000 0.002
Shift : 0.000 0.000 -0.001 0.001 0.001 0.000 0.001 0.001 0.000 0.000
New value: 0.000 0.001 0.000 0.000 0.000 -0.001 -0.001 0.001 0.000 0.001
Error : 0.002 0.002 0.001 0.001 0.001 0.001 0.001 0.002 0.002 0.002
Number : 15392 15392 15392 15392 15392 15392 15392 15392 15392 15392
Parameter: Y1.23 Y1.24 Y1.25 Y1.26 Y1.27 Y1.28 Y1.29 Y1.30 Y1.31 Y1.32
Old value: 0.000 0.001 -0.003 0.001 -0.002 -0.004 0.000 0.000 0.002 0.000
Shift : 0.000 0.000 0.001 -0.001 0.001 0.001 0.001 -0.001 0.000 0.000
New value: 0.001 0.001 -0.002 0.000 -0.001 -0.003 0.001 -0.001 0.002 0.000
Error : 0.002 0.002 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001
Number : 15392 15392 15392 15392 15392 15392 15392 15392 15392 15392
Parameter: Y1.33 Y1.34 Y1.35 Y1.36 Y1.37 Y1.38 Y1.39 Y1.40 Y1.41 Y1.42
Old value: 0.001 -0.002 -0.003 -0.001 0.003 -0.003 -0.004 -0.001 0.002 0.002
Shift : 0.000 0.000 0.001 -0.002 0.000 0.000 0.000 0.000 -0.001 0.000
New value: 0.000 -0.002 -0.002 -0.003 0.003 -0.003 -0.004 -0.001 0.001 0.002
Error : 0.002 0.002 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001
Number : 15392 15392 15392 15392 15392 15392 15392 15392 15392 15392
Parameter: Y1.43 Y1.44 Y1.45 Y1.46 Y1.47 Y1.48
Old value: 0.001 -0.001 -0.001 -0.004 0.000 -0.002
Shift : 0.000 -0.001 0.000 0.001 -0.001 0.000
New value: 0.000 -0.002 -0.001 -0.003 0.000 -0.002
Error : 0.001 0.001 0.002 0.001 0.001 0.002
Number : 15392 15392 15392 15392 15392 15392
===== Cycle 3 =====
Residual Sum( w Del**2) = 0.397E+05, restraint residual = 0.117E+09, total residual = 0.104E+06
Sum( w Del**2) / (m-n) = 2.586
2 eigenvalues filtered out, smallest = 0.146E-04, smallest filtered = 0.994E-04 Damping factor = 0.000
15421 observations used from 5548 independent reflections
Whole reflections rejected (all observations):
1170 too weak
1257 outliers
B-factors normalised on point 9 in run 1
Mean and maximum shift/sd : 0.282 2.959 (parameter 17 K1.8.1 )
=== 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 K1.1.1
Old value: -0.298 -0.600 -0.462 0.032 -0.720 -0.814 -0.343 -0.216 0.029 1.000
Shift : 0.091 -0.080 -0.022 -0.106 -0.003 -0.137 0.033 -0.057 0.007 0.000
New value: -0.207 -0.681 -0.485 -0.075 -0.723 -0.951 -0.310 -0.273 0.037 1.000
Error : 0.174 0.142 0.127 0.129 0.131 0.134 0.132 0.132 0.115 0.015
Number : 2287 4215 4765 4763 4685 4504 4444 4223 2662 3285
Parameter: K1.2.1 K1.3.1 K1.4.1 K1.5.1 K1.6.1 K1.7.1 K1.8.1 K1.9.1 Y1.1 Y1.2
Old value: 0.963 1.015 1.062 0.983 1.048 0.970 1.107 1.043 -0.001 0.000
Shift : -0.020 -0.006 -0.028 0.003 -0.040 0.015 -0.044 0.003 0.000 0.000
New value: 0.943 1.009 1.033 0.986 1.008 0.985 1.063 1.046 -0.001 0.000
Error : 0.015 0.015 0.016 0.014 0.015 0.013 0.015 0.009 0.002 0.002
Number : 5212 6748 6724 6584 6392 6034 5341 3559 15421 15421
Parameter: Y1.3 Y1.4 Y1.5 Y1.6 Y1.7 Y1.8 Y1.9 Y1.10 Y1.11 Y1.12
Old value: 0.000 -0.002 0.001 0.000 -0.001 0.000 0.000 0.002 -0.001 -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: 0.000 -0.002 0.002 0.000 -0.001 0.000 0.000 0.002 -0.001 -0.001
Error : 0.002 0.001 0.002 0.002 0.002 0.002 0.001 0.001 0.002 0.002
Number : 15421 15421 15421 15421 15421 15421 15421 15421 15421 15421
Parameter: Y1.13 Y1.14 Y1.15 Y1.16 Y1.17 Y1.18 Y1.19 Y1.20 Y1.21 Y1.22
Old value: 0.000 0.001 0.000 0.000 0.000 -0.001 -0.001 0.001 0.000 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: 0.000 0.001 0.000 0.001 0.000 -0.001 -0.001 0.002 0.000 0.001
Error : 0.002 0.002 0.001 0.001 0.001 0.001 0.001 0.002 0.002 0.002
Number : 15421 15421 15421 15421 15421 15421 15421 15421 15421 15421
Parameter: Y1.23 Y1.24 Y1.25 Y1.26 Y1.27 Y1.28 Y1.29 Y1.30 Y1.31 Y1.32
Old value: 0.001 0.001 -0.002 0.000 -0.001 -0.003 0.001 -0.001 0.002 0.000
Shift : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
New value: 0.001 0.001 -0.002 0.000 -0.001 -0.003 0.001 -0.001 0.002 0.000
Error : 0.002 0.002 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001
Number : 15421 15421 15421 15421 15421 15421 15421 15421 15421 15421
Parameter: Y1.33 Y1.34 Y1.35 Y1.36 Y1.37 Y1.38 Y1.39 Y1.40 Y1.41 Y1.42
Old value: 0.000 -0.002 -0.002 -0.003 0.003 -0.003 -0.004 -0.001 0.001 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: 0.000 -0.002 -0.002 -0.003 0.003 -0.003 -0.004 0.000 0.001 0.002
Error : 0.002 0.002 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001
Number : 15421 15421 15421 15421 15421 15421 15421 15421 15421 15421
Parameter: Y1.43 Y1.44 Y1.45 Y1.46 Y1.47 Y1.48
Old value: 0.000 -0.002 -0.001 -0.003 0.000 -0.002
Shift : 0.000 0.000 0.000 0.000 0.000 0.000
New value: 0.000 -0.002 -0.001 -0.003 0.000 -0.002
Error : 0.001 0.001 0.002 0.001 0.001 0.002
Number : 15421 15421 15421 15421 15421 15421
===== Cycle 4 =====
Residual Sum( w Del**2) = 0.398E+05, restraint residual = 0.111E+09, total residual = 0.104E+06
Sum( w Del**2) / (m-n) = 2.590
2 eigenvalues filtered out, smallest = 0.136E-04, smallest filtered = 0.944E-04 Damping factor = 0.000
15439 observations used from 5555 independent reflections
Whole reflections rejected (all observations):
1170 too weak
1250 outliers
B-factors normalised on point 9 in run 1
Mean and maximum shift/sd : 0.120 1.169 (parameter 17 K1.8.1 )
=== 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 K1.1.1
Old value: -0.207 -0.681 -0.485 -0.075 -0.723 -0.951 -0.310 -0.273 0.037 1.000
Shift : 0.037 0.000 -0.041 -0.013 0.011 -0.013 0.024 -0.032 0.005 0.000
New value: -0.170 -0.681 -0.525 -0.088 -0.712 -0.964 -0.286 -0.305 0.041 1.000
Error : 0.174 0.142 0.127 0.129 0.131 0.134 0.132 0.132 0.115 0.016
Number : 2285 4219 4774 4768 4685 4507 4455 4231 2665 3288
Parameter: K1.2.1 K1.3.1 K1.4.1 K1.5.1 K1.6.1 K1.7.1 K1.8.1 K1.9.1 Y1.1 Y1.2
Old value: 0.943 1.009 1.033 0.986 1.008 0.985 1.063 1.046 -0.001 0.000
Shift : -0.007 -0.006 -0.011 0.000 -0.013 0.004 -0.017 -0.001 0.000 0.000
New value: 0.936 1.002 1.023 0.986 0.995 0.989 1.046 1.045 -0.001 0.000
Error : 0.015 0.015 0.016 0.014 0.015 0.013 0.014 0.010 0.002 0.002
Number : 5218 6759 6731 6589 6402 6046 5353 3566 15439 15439
Parameter: Y1.3 Y1.4 Y1.5 Y1.6 Y1.7 Y1.8 Y1.9 Y1.10 Y1.11 Y1.12
Old value: 0.000 -0.002 0.002 0.000 -0.001 0.000 0.000 0.002 -0.001 -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: 0.000 -0.002 0.002 0.000 -0.001 0.000 0.000 0.003 -0.001 -0.001
Error : 0.002 0.001 0.002 0.002 0.002 0.002 0.001 0.001 0.002 0.002
Number : 15439 15439 15439 15439 15439 15439 15439 15439 15439 15439
Parameter: Y1.13 Y1.14 Y1.15 Y1.16 Y1.17 Y1.18 Y1.19 Y1.20 Y1.21 Y1.22
Old value: 0.000 0.001 0.000 0.001 0.000 -0.001 -0.001 0.002 0.000 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: 0.000 0.001 0.000 0.001 0.000 0.000 -0.001 0.002 0.000 0.001
Error : 0.002 0.002 0.001 0.001 0.001 0.001 0.001 0.002 0.002 0.002
Number : 15439 15439 15439 15439 15439 15439 15439 15439 15439 15439
Parameter: Y1.23 Y1.24 Y1.25 Y1.26 Y1.27 Y1.28 Y1.29 Y1.30 Y1.31 Y1.32
Old value: 0.001 0.001 -0.002 0.000 -0.001 -0.003 0.001 -0.001 0.002 0.000
Shift : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
New value: 0.001 0.001 -0.002 0.000 -0.001 -0.003 0.001 -0.001 0.002 0.000
Error : 0.002 0.002 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001
Number : 15439 15439 15439 15439 15439 15439 15439 15439 15439 15439
Parameter: Y1.33 Y1.34 Y1.35 Y1.36 Y1.37 Y1.38 Y1.39 Y1.40 Y1.41 Y1.42
Old value: 0.000 -0.002 -0.002 -0.003 0.003 -0.003 -0.004 0.000 0.001 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: 0.000 -0.002 -0.001 -0.003 0.003 -0.003 -0.004 0.000 0.001 0.002
Error : 0.002 0.002 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001
Number : 15439 15439 15439 15439 15439 15439 15439 15439 15439 15439
Parameter: Y1.43 Y1.44 Y1.45 Y1.46 Y1.47 Y1.48
Old value: 0.000 -0.002 -0.001 -0.003 0.000 -0.002
Shift : 0.000 0.000 0.000 0.000 0.000 0.000
New value: 0.000 -0.002 -0.001 -0.003 -0.001 -0.002
Error : 0.001 0.001 0.002 0.001 0.001 0.002
Number : 15439 15439 15439 15439 15439 15439
===== Cycle 5 =====
Residual Sum( w Del**2) = 0.398E+05, restraint residual = 0.114E+09, total residual = 0.104E+06
Sum( w Del**2) / (m-n) = 2.588
2 eigenvalues filtered out, smallest = 0.135E-04, smallest filtered = 0.950E-04 Damping factor = 0.000
15437 observations used from 5556 independent reflections
Whole reflections rejected (all observations):
1170 too weak
1249 outliers
B-factors normalised on point 9 in run 1
Mean and maximum shift/sd : 0.079 0.545 (parameter 16 K1.7.1 )
=== 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 K1.1.1
Old value: -0.170 -0.681 -0.525 -0.088 -0.712 -0.964 -0.286 -0.305 0.041 1.000
Shift : -0.005 0.040 -0.019 0.000 0.045 0.029 0.030 -0.030 0.004 0.000
New value: -0.175 -0.641 -0.544 -0.088 -0.667 -0.935 -0.257 -0.335 0.045 1.000
Error : 0.174 0.142 0.126 0.129 0.131 0.134 0.132 0.132 0.115 0.016
Number : 2288 4224 4775 4767 4682 4505 4452 4227 2662 3292
Parameter: K1.2.1 K1.3.1 K1.4.1 K1.5.1 K1.6.1 K1.7.1 K1.8.1 K1.9.1 Y1.1 Y1.2
Old value: 0.936 1.002 1.023 0.986 0.995 0.989 1.046 1.045 -0.001 0.000
Shift : 0.006 -0.001 0.001 0.007 0.000 0.008 -0.005 0.004 0.000 0.000
New value: 0.942 1.002 1.023 0.993 0.995 0.996 1.041 1.049 -0.001 0.000
Error : 0.015 0.015 0.016 0.015 0.015 0.014 0.014 0.010 0.002 0.002
Number : 5223 6762 6730 6586 6400 6042 5349 3563 15437 15437
Parameter: Y1.3 Y1.4 Y1.5 Y1.6 Y1.7 Y1.8 Y1.9 Y1.10 Y1.11 Y1.12
Old value: 0.000 -0.002 0.002 0.000 -0.001 0.000 0.000 0.003 -0.001 -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: 0.000 -0.002 0.002 0.000 -0.001 0.000 0.000 0.003 -0.001 -0.001
Error : 0.002 0.001 0.002 0.002 0.002 0.002 0.001 0.001 0.002 0.002
Number : 15437 15437 15437 15437 15437 15437 15437 15437 15437 15437
Parameter: Y1.13 Y1.14 Y1.15 Y1.16 Y1.17 Y1.18 Y1.19 Y1.20 Y1.21 Y1.22
Old value: 0.000 0.001 0.000 0.001 0.000 0.000 -0.001 0.002 0.000 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: 0.000 0.001 0.000 0.001 0.000 0.000 -0.001 0.002 0.000 0.001
Error : 0.002 0.002 0.001 0.001 0.001 0.001 0.001 0.002 0.002 0.002
Number : 15437 15437 15437 15437 15437 15437 15437 15437 15437 15437
Parameter: Y1.23 Y1.24 Y1.25 Y1.26 Y1.27 Y1.28 Y1.29 Y1.30 Y1.31 Y1.32
Old value: 0.001 0.001 -0.002 0.000 -0.001 -0.003 0.001 -0.001 0.002 0.000
Shift : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
New value: 0.001 0.001 -0.002 0.000 0.000 -0.003 0.001 -0.001 0.002 0.000
Error : 0.002 0.002 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001
Number : 15437 15437 15437 15437 15437 15437 15437 15437 15437 15437
Parameter: Y1.33 Y1.34 Y1.35 Y1.36 Y1.37 Y1.38 Y1.39 Y1.40 Y1.41 Y1.42
Old value: 0.000 -0.002 -0.001 -0.003 0.003 -0.003 -0.004 0.000 0.001 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: 0.000 -0.002 -0.001 -0.003 0.003 -0.002 -0.004 0.000 0.001 0.001
Error : 0.002 0.002 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001
Number : 15437 15437 15437 15437 15437 15437 15437 15437 15437 15437
Parameter: Y1.43 Y1.44 Y1.45 Y1.46 Y1.47 Y1.48
Old value: 0.000 -0.002 -0.001 -0.003 -0.001 -0.002
Shift : 0.000 0.000 0.000 0.000 0.000 0.000
New value: 0.000 -0.002 -0.001 -0.003 -0.001 -0.002
Error : 0.001 0.001 0.002 0.001 0.001 0.002
Number : 15437 15437 15437 15437 15437 15437
===== Cycle 6 =====
Residual Sum( w Del**2) = 0.397E+05, restraint residual = 0.110E+09, total residual = 0.104E+06
Sum( w Del**2) / (m-n) = 2.586
2 eigenvalues filtered out, smallest = 0.129E-04, smallest filtered = 0.919E-04 Damping factor = 0.000
15431 observations used from 5554 independent reflections
Whole reflections rejected (all observations):
1170 too weak
1251 outliers
B-factors normalised on point 9 in run 1
Mean and maximum shift/sd : 0.031 0.239 (parameter 17 K1.8.1 )
=== 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 K1.1.1
Old value: -0.175 -0.641 -0.544 -0.088 -0.667 -0.935 -0.257 -0.335 0.045 1.000
Shift : 0.002 0.009 0.012 0.004 0.012 0.006 0.030 -0.006 0.001 0.000
New value: -0.173 -0.631 -0.532 -0.084 -0.655 -0.929 -0.227 -0.341 0.046 1.000
Error : 0.174 0.142 0.126 0.129 0.132 0.134 0.132 0.132 0.115 0.016
Number : 2287 4223 4774 4766 4680 4504 4452 4225 2659 3291
Parameter: K1.2.1 K1.3.1 K1.4.1 K1.5.1 K1.6.1 K1.7.1 K1.8.1 K1.9.1 Y1.1 Y1.2
Old value: 0.942 1.002 1.023 0.993 0.995 0.996 1.041 1.049 -0.001 0.000
Shift : 0.000 0.000 -0.001 0.001 -0.001 0.003 -0.003 0.000 0.000 0.000
New value: 0.942 1.002 1.022 0.994 0.993 0.999 1.038 1.049 -0.001 0.000
Error : 0.015 0.015 0.016 0.015 0.015 0.014 0.014 0.010 0.002 0.002
Number : 5221 6761 6728 6583 6399 6039 5347 3560 15431 15431
Parameter: Y1.3 Y1.4 Y1.5 Y1.6 Y1.7 Y1.8 Y1.9 Y1.10 Y1.11 Y1.12
Old value: 0.000 -0.002 0.002 0.000 -0.001 0.000 0.000 0.003 -0.001 -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: 0.000 -0.002 0.002 0.000 -0.001 0.000 0.000 0.003 -0.001 -0.001
Error : 0.002 0.001 0.002 0.002 0.002 0.002 0.001 0.001 0.002 0.002
Number : 15431 15431 15431 15431 15431 15431 15431 15431 15431 15431
Parameter: Y1.13 Y1.14 Y1.15 Y1.16 Y1.17 Y1.18 Y1.19 Y1.20 Y1.21 Y1.22
Old value: 0.000 0.001 0.000 0.001 0.000 0.000 -0.001 0.002 0.000 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: 0.000 0.001 0.000 0.001 0.001 0.000 -0.001 0.002 0.000 0.001
Error : 0.002 0.002 0.001 0.001 0.001 0.001 0.001 0.002 0.002 0.002
Number : 15431 15431 15431 15431 15431 15431 15431 15431 15431 15431
Parameter: Y1.23 Y1.24 Y1.25 Y1.26 Y1.27 Y1.28 Y1.29 Y1.30 Y1.31 Y1.32
Old value: 0.001 0.001 -0.002 0.000 0.000 -0.003 0.001 -0.001 0.002 0.000
Shift : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
New value: 0.001 0.001 -0.002 0.000 0.000 -0.003 0.001 -0.001 0.002 0.000
Error : 0.002 0.002 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001
Number : 15431 15431 15431 15431 15431 15431 15431 15431 15431 15431
Parameter: Y1.33 Y1.34 Y1.35 Y1.36 Y1.37 Y1.38 Y1.39 Y1.40 Y1.41 Y1.42
Old value: 0.000 -0.002 -0.001 -0.003 0.003 -0.002 -0.004 0.000 0.001 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: 0.000 -0.002 -0.001 -0.003 0.003 -0.002 -0.004 0.000 0.001 0.001
Error : 0.002 0.002 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001
Number : 15431 15431 15431 15431 15431 15431 15431 15431 15431 15431
Parameter: Y1.43 Y1.44 Y1.45 Y1.46 Y1.47 Y1.48
Old value: 0.000 -0.002 -0.001 -0.003 -0.001 -0.002
Shift : 0.000 0.000 0.000 0.000 0.000 0.000
New value: 0.000 -0.002 -0.001 -0.003 -0.001 -0.002
Error : 0.001 0.001 0.002 0.001 0.001 0.002
Number : 15431 15431 15431 15431 15431 15431
Final scale factors
************************************************************************************************************************
Final scale factors:
====================
============ Run 1 =============
Relative B-factors:
1 2 3 4 5 6 7 8 9
B-smooth: -0.2 -0.6 -0.5 -0.2 -0.6 -0.8 -0.3 -0.3 0.0
B-factor: -0.2 -0.6 -0.5 -0.1 -0.7 -0.9 -0.2 -0.3 0.0
sd: 0.2 0.1 0.1 0.1 0.1 0.1 0.1 0.1 0.1
Position: 0.0 10.0 20.0 30.0 40.0 50.0 60.0 70.0 80.0
Scales -- smoothed, individual, (sd):
1 2 3 4 5 6 7 8
0.984 0.966 0.993 1.012 1.000 0.995 1.006 1.032
1.000 0.942 1.002 1.022 0.994 0.993 0.999 1.038
(0.016) (0.015) (0.015) (0.016) (0.015) (0.015) (0.014) (0.014)
Rotation 0.00 10.00 20.00 30.00 40.00 50.00 60.00 70.00
9
1.046
1.049
(0.010)
Rotation 80.00
Spherical harmonic expansion coefficients in SECONDARY beam frame
-0.001 0.000 0.000 -0.002 0.002 0.000 -0.001 0.000 0.000 0.003
-0.001 -0.001 0.000 0.001 0.000 0.001 0.001 0.000 -0.001 0.002
0.000 0.001 0.001 0.001 -0.002 0.000 0.000 -0.003 0.001 -0.001
0.002 0.000 0.000 -0.002 -0.001 -0.003 0.003 -0.002 -0.004 0.000
0.001 0.001 0.000 -0.002 -0.001 -0.003 -0.001 -0.002
(Q)QOPEN: file opened on unit 2 Status: UNKNOWN
Logical Name: PLOT Filename: /y/people/mgwt/TEST/2003test_10_surface_plot.plt
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 = 2012.
Outliers with two observations will be kept
===========================
Normal probability analysis
====== Run number: 1, Fulls ======
Number Slope Intercept
All data: 2 -6.425 3.447
Data within expected delta 0.90: 2 -6.425 3.447
====== Run number: 1, Partials ======
Number Slope Intercept
All data: 13904 1.812 0.000
Data within expected delta 0.90: 8786 1.565 0.000
Update of SDcorrection parameters:
Fulls Partials
initial values: 1.0000 0.0000 0.0200 1.0000 0.0000 0.0200
changed to: -6.4246 1.5650
==========================================
Average Intensities in 4(sin theta/lambda)**2 bins
N 1/resol^2 Mn(I/Eps)
1 0.0119 1318.
2 0.0297 899.
3 0.0487 1325.
4 0.0679 1104.
5 0.0873 861.
6 0.1067 525.
7 0.1260 344.
8 0.1454 285.
9 0.1649 228.
10 0.1839 181.
================================================================================
================================================================================
================================================================================
------ Final Pass for statistics of merging ------
================================================================================
================================================================================
================================================================================
FORMATTED UNKNOWN file opened on unit 15
Logical name: ROGUES, Filename: /y/people/mgwt/TEST/2003test_10_rogues.log
FORMATTED UNKNOWN file opened on unit 9
Logical name: ANOMPLOT, Filename: /y/people/mgwt/TEST/2003test_10_anomplot.xmgr
FORMATTED UNKNOWN file opened on unit 8
Logical name: NORMPLOT, Filename: /y/people/mgwt/TEST/2003test_10_normplot.xmgr
********************************************************************************
********************************************************************************
Statistics for all datasets
(Q)QOPEN: file opened on unit 2 Status: UNKNOWN
Logical Name: HKLOUT Filename: /y/people/mgwt/work/2003test_10_2_mtz.tmp
HEADER INFORMATION FOR OUTPUT MTZ FILE ON INDEX 1
* Title:
Integrating all images..
* Number of Datasets = 1
* Dataset ID, project/crystal name, dataset name, cell dimensions, wavelength:
1 HypF /
Hg
58.4407 58.4407 156.1607 90.0000 90.0000 120.0000
0.99970
* Number of Columns = 9
* Number of Reflections = 8955
* Missing value set to NaN in input mtz file
* Missing value set to NaN in output 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 :
1 1 1 1 1 1 1 1 1
* Cell Dimensions :
58.4407 58.4407 156.1607 90.0000 90.0000 120.0000
* Resolution Range :
0.00117 0.19322 ( 29.220 - 2.275 A )
* Sort Order :
1 2 3 4 5
* Space group = H3 (number 146)
Number of observations read : 57725
Number of unique reflections read : 9105
Number of observations output : 8955
Number of outliers rejected : 54
Number of observations rejected on Emax limit : 0
Number of observations outside resolution limits : 0
Number of outliers rejected between I+ & I- : 53
(observations outside resolution limits are omitted from the output file)
Statistics below are accumulated from:- 7975 unique reflections, 22220 observations
(of which 9 are fully recorded, 22211 are summed partials, 0 are scaled partials)
this excludes 229 good observations measured once only
Maximum number of parts in a partially recorded reflection: 5
1 partial sets with too many parts
20 partial sets with gaps
1336 partial sets with total fraction too small
192 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18
dmax
7.18 0.99 0.99 0.99 0.99 0.99 0.98 0.98 0.98 0.98 0.98 0.98 0.98 0.98 0.98 0.99 0.99 0.99 1.00
5.08 0.99 0.99 0.99 0.99 0.99 0.99 0.98 0.99 0.98 0.98 0.98 0.99 0.99 0.99 0.99 0.99 1.00 1.00
4.15 0.99 1.00 0.99 0.99 0.99 0.99 0.99 0.99 0.99 0.99 0.99 0.99 0.99 0.99 1.00 1.00 1.00 1.01
3.59 0.99 0.99 0.99 0.99 0.99 0.99 0.99 0.99 0.99 0.99 0.99 0.99 0.99 1.00 1.00 1.00 1.01 1.01
3.21 1.00 0.99 0.99 1.00 0.99 0.99 1.00 0.99 1.00 0.99 1.00 1.00 1.00 1.00 1.01 1.01 1.01 1.01
2.93 1.00 1.00 1.00 1.00 0.99 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.01 1.01 1.01 1.02 1.02
2.72 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.01 1.01 1.01 1.01 1.02 1.02 1.02
2.54 1.00 1.00 1.00 1.00 1.00 1.00 1.01 1.00 1.01 1.01 1.01 1.01 1.01 1.02 1.02 1.02 1.02 1.03
2.39 1.00 1.00 1.00 1.00 1.00 1.00 1.01 1.01 1.01 1.01 1.01 1.02 1.02 1.02 1.03 1.02 1.03 1.03
2.27 1.00 1.01 1.00 1.01 1.01 1.01 1.02 1.01 1.02 1.02 1.02 1.02 1.03 1.03 1.03 1.03 1.03 1.04
Overall 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.01 1.01 1.01 1.02 1.02 1.02
Rotation 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36
dmax
7.18 1.00 1.00 1.00 1.00 1.01 1.01 1.01 1.01 1.01 1.01 1.01 1.02 1.01 1.01 1.01 1.01 1.00 1.00
5.08 1.00 1.00 1.01 1.01 1.01 1.01 1.01 1.02 1.02 1.01 1.02 1.01 1.01 1.01 1.01 1.01 1.01 1.01
4.15 1.01 1.01 1.01 1.01 1.02 1.01 1.02 1.02 1.01 1.02 1.02 1.02 1.02 1.02 1.02 1.01 1.02 1.01
3.59 1.01 1.01 1.02 1.02 1.02 1.02 1.02 1.02 1.02 1.02 1.02 1.02 1.02 1.02 1.02 1.02 1.02 1.02
3.21 1.02 1.02 1.02 1.02 1.02 1.02 1.03 1.02 1.02 1.02 1.02 1.02 1.02 1.02 1.02 1.02 1.02 1.03
2.93 1.02 1.02 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.03
2.72 1.02 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.04
2.54 1.03 1.03 1.04 1.03 1.04 1.04 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.04 1.04 1.04
2.39 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.03 1.03 1.03 1.03 1.04 1.04 1.04 1.04 1.05
2.27 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.05 1.05
Overall 1.02 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.03
Rotation 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54
dmax
7.18 1.00 1.00 1.00 1.00 1.00 1.00 0.99 0.99 0.99 0.99 0.99 0.99 1.00 0.99 0.99 0.99 1.00 1.00
5.08 1.01 1.01 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
4.15 1.01 1.01 1.01 1.01 1.01 1.01 1.01 1.01 1.01 1.01 1.01 1.01 1.01 1.01 1.01 1.01 1.01 1.01
3.59 1.02 1.02 1.02 1.02 1.02 1.02 1.02 1.02 1.02 1.02 1.02 1.02 1.02 1.02 1.02 1.02 1.02 1.02
3.21 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.03
2.93 1.03 1.03 1.03 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.03 1.03
2.72 1.04 1.04 1.04 1.04 1.04 1.04 1.05 1.05 1.05 1.05 1.05 1.05 1.05 1.05 1.05 1.05 1.04 1.04
2.54 1.04 1.05 1.05 1.05 1.05 1.05 1.05 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.05 1.05 1.05 1.05
2.39 1.05 1.05 1.06 1.06 1.06 1.06 1.06 1.06 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.06 1.06 1.05
2.27 1.05 1.06 1.06 1.06 1.07 1.07 1.07 1.07 1.07 1.08 1.08 1.08 1.08 1.08 1.07 1.07 1.07 1.06
Overall 1.03 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04
Rotation 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72
dmax
7.18 1.00 1.00 1.00 1.00 1.00 1.00 1.01 1.01 1.01 1.01 1.02 1.02 1.02 1.02 1.02 1.03 1.03 1.03
5.08 1.00 1.00 1.00 1.00 1.00 1.01 1.01 1.01 1.01 1.02 1.02 1.02 1.02 1.03 1.03 1.03 1.03 1.03
4.15 1.01 1.01 1.01 1.01 1.01 1.01 1.01 1.01 1.01 1.02 1.02 1.02 1.02 1.03 1.03 1.03 1.03 1.03
3.59 1.02 1.02 1.01 1.01 1.01 1.01 1.01 1.02 1.02 1.02 1.02 1.02 1.03 1.03 1.03 1.03 1.03 1.04
3.21 1.02 1.02 1.02 1.02 1.01 1.02 1.02 1.02 1.02 1.02 1.03 1.03 1.03 1.03 1.04 1.04 1.03 1.04
2.93 1.03 1.03 1.02 1.02 1.02 1.02 1.02 1.02 1.02 1.02 1.03 1.03 1.03 1.04 1.04 1.04 1.04 1.04
2.72 1.03 1.03 1.03 1.02 1.02 1.02 1.02 1.02 1.02 1.02 1.03 1.03 1.03 1.04 1.04 1.04 1.04 1.04
2.54 1.04 1.04 1.03 1.03 1.03 1.02 1.03 1.02 1.02 1.03 1.03 1.03 1.04 1.04 1.04 1.04 1.05 1.05
2.39 1.05 1.04 1.04 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.04 1.03 1.04 1.05 1.04 1.05 1.05 1.05
2.27 1.05 1.05 1.04 1.04 1.03 1.03 1.03 1.03 1.03 1.03 1.04 1.04 1.04 1.05 1.05 1.05 1.05 1.05
Overall 1.03 1.03 1.03 1.02 1.02 1.02 1.02 1.02 1.02 1.02 1.03 1.03 1.03 1.04 1.04 1.04 1.04 1.04
Rotation 73 74 75 76 77 78 79 80 81 82 83 84
dmax
7.18 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.03
5.08 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.03
4.15 1.04 1.04 1.03 1.04 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.03
3.59 1.04 1.04 1.04 1.03 1.03 1.03 1.03 1.04 1.03 1.03 1.03 1.03
3.21 1.04 1.04 1.03 1.04 1.04 1.04 1.04 1.03 1.03 1.03 1.03 1.03
2.93 1.04 1.05 1.04 1.04 1.04 1.04 1.03 1.04 1.04 1.03 1.04 1.03
2.72 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.03 1.03 1.04
2.54 1.04 1.05 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.03 1.04
2.39 1.05 1.05 1.05 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.03
2.27 1.05 1.05 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.03
Overall 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.03 1.03 1.03
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 -0.416 1.0269 1.0040 23200 54
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.
RFACTORS in this table are the differences from Mn(Imean),
but in later tables RFACTORS are differences from Mn(I+),Mn(I-).
NFR,NPR count those (mixed & unmixed sets) included in SIGMA
NR those in SIGM0 and RFACTOR
(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 1754.8 125.7 2 13845 224.3 7.82 0.074 22220 54 0 0.002
Mn(Imean) SIGMA NFR NPR SIGM0 Imean/SIGM0 Rfactor NR NBREJ NBRJM FracRejtd
================================================================================
Rmerge against resolution for each run (deviation from mean I+ or I-)
Overall 0.039 0.039
Run1 AllRun
Rcum :- R-factor up to this range,
Ranom :- Sum |Mn(I+) - Mn(I-)| / Sum (Mn(I+) + Mn(I-))
Rfull :- R-factor 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: 0.039 0.000 0.039 0.072 7320 1720. 125.7 13.7 115. 18.6 13847 5813 0 -0.002 4494
Rfac 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 0.039 0.000 0.072 7320 1720. 125.7 13.7 115.2 13847 5813 0 -0.002 4494 -4.1
Rfac Rfull Ranom Nanom Av_I SIGMA I/Sigma sd Nmeas Nref Ncent FRCBIAS Nbias Abs.BIAS
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 80 160 240 320 400 480 560 640 720 800 880 960 1040 1120 1200 1280 1360 1440 1520
Ydet
80 0 0 0 0 0 0 12 8 7 9 7 21 14 0 0 0 0 0 0 0
160 0 0 0 0 11 9 7 12 9 7 9 12 9 22 6 0 0 0 0 0
240 0 0 0 8 10 9 10 9 8 10 12 11 11 12 9 7 0 0 0 0
320 0 0 7 10 10 11 12 13 17 15 15 18 17 12 21 14 6 0 0 0
400 0 13 10 9 10 11 7 13 36 13 68 14 29 12 10 7 5 10 0 0
480 0 10 8 9 9 9 12 10 7 11 64 9 7 15 25 10 13 11 0 0
560 24 9 10 17 11 16 10 8 16 13 11 10 16 10 13 6 10 5 11 0
640 12 14 15 8 13 20 10 16 16 13 14 12 16 13 13 7 15 9 16 0
720 0 0 15 7 8 9 18 19 11 19 20 13 18 17 9 33 8 1 0 0
800 0 0 0 0 0 0 9 11 8 7 10 16 36 0 0 0 0 0 0 0
880 0 0 0 0 0 0 15 22 13 20 16 18 12 17 17 21 0 0 0 0
960 0 0 0 0 0 6 12 15 16 11 13 10 14 9 11 17 10 5 11 0
1040 0 0 0 0 9 10 9 10 12 30 13 16 12 13 14 7 12 6 5 0
1120 0 0 13 8 10 9 10 18 8 12 12 75 31 20 22 27 11 10 0 0
1200 0 0 11 14 10 9 11 16 11 12 15 14 27 14 14 10 10 11 0 0
1280 0 0 15 12 11 11 12 12 11 16 15 11 13 11 14 15 12 0 0 0
1360 0 0 0 9 9 8 11 10 9 10 12 10 12 7 13 14 0 0 0 0
1440 0 0 0 0 6 8 9 8 10 8 11 8 7 8 47 0 0 0 0 0
1520 0 0 0 0 0 0 8 8 10 9 10 5 9 0 0 0 0 0 0 0
1600 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 80 160 240 320 400 480 560 640 720 800 880 960 1040 1120 1200 1280 1360 1440 1520
Ydet
80 0 0 0 0 0 0 1 0 0 1 -2 0 -8 0 0 0 0 0 0 0
160 0 0 0 0 -1 1 1 0 -2 0 1 -2 0 -4 6 0 0 0 0 0
240 0 0 0 -1 -1 0 -1 -1 -1 1 3 4 2 -1 1 -2 0 0 0 0
320 0 0 0 0 -1 -3 -2 0 1 0 0 3 0 2 -2 2 0 0 0 0
400 0 -3 0 -1 -3 -1 -1 -2 1 1 -3 2 4 3 2 1 1 7 0 0
480 0 -2 1 -1 -3 -1 -3 -4 0 1 -5 -1 0 0 6 2 -1 1 0 0
560 -3 -3 1 1 1 -2 4 0 -1 0 0 2 3 5 6 3 2 3 -4 0
640 -5 -5 -3 3 2 0 0 3 -4 -2 1 4 5 4 6 1 2 -5 4 0
720 0 0 -8 0 2 -3 -6 -2 0 -1 -2 2 7 11 2 0 -8 -3 0 0
800 0 0 0 0 0 0 -8 -4 3 0 1 3 -18 0 0 0 0 0 0 0
880 0 0 0 0 0 0 -2 3 0 1 2 -3 -4 -7 -5 -9 0 0 0 0
960 0 0 0 0 0 1 0 4 0 0 3 -1 -3 -1 -4 -4 1 -1 -2 0
1040 0 0 0 0 -2 0 0 -1 0 0 2 2 0 -4 -2 -2 0 1 -5 0
1120 0 0 -8 1 -1 0 -3 0 -1 0 0 5 -1 -1 -6 -3 0 0 0 0
1200 0 0 4 2 2 -1 3 3 5 2 0 -1 1 -3 0 -1 -1 -5 0 0
1280 0 0 5 4 2 -1 3 2 2 0 -3 0 -2 -3 0 1 1 0 0 0
1360 0 0 0 1 1 0 2 2 3 0 1 -1 -1 0 2 7 0 0 0 0
1440 0 0 0 0 -1 1 -1 -2 2 -1 -1 0 0 1 -3 0 0 0 0 0
1520 0 0 0 0 0 0 1 1 0 -1 0 0 -3 0 0 0 0 0 0 0
1600 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 80 160 240 320 400 480 560 640 720 800 880 960 1040 1120 1200 1280 1360 1440 1520
Ydet
80 0 0 0 0 0 0 24 57 70 141 61 42 12 0 0 0 0 0 0 0
160 0 0 0 0 21 89 108 99 91 151 82 66 61 39 9 0 0 0 0 0
240 0 0 0 43 130 122 106 100 74 144 71 63 59 56 46 17 0 0 0 0
320 0 0 38 109 117 109 104 77 77 132 65 52 54 40 44 29 5 0 0 0
400 0 18 83 97 99 109 83 84 62 119 52 44 41 37 30 30 24 2 0 0
480 0 50 84 85 92 88 88 64 57 98 45 45 36 38 26 16 11 5 0 0
560 7 55 58 68 69 77 72 62 46 85 32 31 25 29 24 17 12 4 4 0
640 13 34 38 46 55 50 53 53 35 59 25 30 25 27 22 15 7 7 4 0
720 0 0 6 14 19 32 31 32 34 35 19 20 15 7 5 4 2 1 0 0
800 0 0 0 0 0 0 3 7 14 26 15 7 4 0 0 0 0 0 0 0
880 0 0 0 0 0 0 4 17 25 38 24 28 28 24 17 7 0 0 0 0
960 0 0 0 0 0 12 38 41 38 60 32 36 43 41 47 39 14 12 4 0
1040 0 0 0 0 28 54 60 58 44 80 46 40 47 45 41 39 34 23 5 0
1120 0 0 3 35 69 73 81 74 62 95 50 51 50 50 49 45 44 23 0 0
1200 0 0 42 76 77 96 87 83 70 124 62 58 66 58 51 60 41 10 0 0
1280 0 0 29 85 103 107 109 91 85 135 66 70 59 65 63 53 22 0 0 0
1360 0 0 0 40 111 118 113 103 89 160 71 69 74 68 61 22 0 0 0 0
1440 0 0 0 0 27 87 113 112 102 185 79 82 76 60 14 0 0 0 0 0
1520 0 0 0 0 0 0 22 57 87 168 69 39 24 0 0 0 0 0 0 0
1600 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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 acentrics 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-, Rmeas0 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 Rfactor
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 23200 8955 0 97.4 97.4 2.6 79.7 80.4 0.055 0.093 0.039 0.056 0.102
Nmeas Nref Ncent %poss Cm%poss Mlplcty AnomCmpl AnomFrc Rmeas Rmeas0 (Rsym) PCV PCV0
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 -6.42462 0.00000 0.02000 1.56497 0.00000 0.02000
TOTALS:
0 -108. 33237. 880. 2 -0.24 0.02 3057. 13845 0.00 1.11
Range Imin Imax Irms Number MeanFull SigmaFull Irms Number MeanPart SigmaPartial
Fully_recordeds Partially_recordeds
For all REFLECTIONS, histogram of mean fractional
deviations: FULLYS first and then PARTIALS
DEL(I)/SD NUMBER in bin with upper limit DEL(I)/SD as shown
-5.0 %
-4.5 0 0
-4.0 0 0
-3.5 0 0
-3.0 0 0
-2.5 0 0
-2.0 0 0
-1.5 0 0
-1.0 0 0
-0.5 0 0
0.0 100 2
0.5 0 0
1.0 0 0
1.5 0 0
2.0 0 0
2.5 0 0
3.0 0 0
3.5 0 0
4.0 0 0
4.5 0 0
5.0 0 0
5.5 0 0
-5.0 %
-4.5 0 20
-4.0 0 10
-3.5 0 12
-3.0 0 27 *
-2.5 1 81 ***
-2.0 2 235 *********
-1.5 4 596 **********************
-1.0 9 1217 **********************************************
-0.5 15 2080 ********************************************************************************
0.0 19 2645 ****************************************************************************************************
0.5 19 2642 ****************************************************************************************************
1.0 15 2080 ********************************************************************************
1.5 9 1217 **********************************************
2.0 4 596 **********************
2.5 2 235 *********
3.0 1 81 ***
3.5 0 27 *
4.0 0 12
4.5 0 10
5.0 0 4
5.5 0 18
Analysis of total fraction for partials:
1) rejected (unmatched) partials
2) accepted partials with consistent MPART flags
3) accepted partials with inconsistent MPART flags
Partiality N1 N2 N3
0.00 0.05 133 0 0
0.05 0.10 64 0 0
0.10 0.15 58 0 0
0.15 0.20 44 0 0
0.20 0.25 43 0 0
0.25 0.30 30 0 0
0.30 0.35 45 0 0
0.35 0.40 32 0 0
0.40 0.45 24 0 0
0.45 0.50 18 0 0
0.50 0.55 32 0 0
0.55 0.60 26 0 0
0.60 0.65 36 46 0
0.65 0.70 41 37 0
0.70 0.71 12 10 0
0.71 0.72 7 8 0
0.72 0.73 10 8 0
0.73 0.74 19 3 0
0.74 0.75 22 1 0
0.75 0.76 19 1 0
0.76 0.77 18 3 0
0.77 0.78 14 0 0
0.78 0.79 10 1 0
0.79 0.80 16 2 0
0.80 0.81 23 0 0
0.81 0.82 8 3 0
0.82 0.83 13 1 0
0.83 0.84 23 5 0
0.84 0.85 24 1 0
0.85 0.86 35 8 0
0.86 0.87 30 15 0
0.87 0.88 30 23 0
0.88 0.89 41 12 0
0.89 0.90 40 18 0
0.90 0.91 49 35 0
0.91 0.92 44 53 0
0.92 0.93 44 62 0
0.93 0.94 61 120 0
0.94 0.95 118 321 0
0.95 0.96 0 427 108
0.96 0.97 0 639 157
0.97 0.98 0 1341 168
0.98 0.99 1 2435 207
0.99 1.00 0 5483 458
1.00 1.01 0 5463 307
1.01 1.02 0 2162 142
1.02 1.03 0 1133 100
1.03 1.04 0 663 53
1.04 1.05 0 472 42
1.05 1.06 22 192 0
1.06 1.07 14 88 0
1.07 1.08 10 19 0
1.08 1.09 9 11 0
1.09 1.10 9 9 0
1.10 1.11 12 4 0
1.11 1.12 4 3 0
1.12 1.13 5 5 0
1.13 1.14 5 0 0
1.14 1.15 1 2 0
1.15 1.16 5 4 0
1.16 1.17 6 3 0
1.17 1.18 4 2 0
1.18 1.19 4 3 0
1.19 1.20 4 1 0
1.20 1.25 17 1 0
1.25 1.30 24 0 0
1.30 1.35 22 8 0
1.35 1.40 15 79 0
Histogram of number of parts in accepted summed partials
1 2 3 4 5
86 16301 5588 934 282
================================================
Normal probability analysis of anomalous differences
====== Anomalous differences ======
Number Slope Intercept
All data: 1 2.403 -0.008
Data within expected delta 0.90: 4626 1.911 -0.014
================================================
Normal probability analysis, by run & partiality
====== Run number: 1, fulls ======
Number Slope Intercept
All data: 2 0.210 -0.384
Data within expected delta 0.90: 2 0.210 -0.384
====== Run number: 1, summed partials ======
Number Slope Intercept
All data: 13923 1.223 0.000
Data within expected delta 0.90: 8797 1.002 0.001
====== Run number: 1, fulls against fulls only ======
Number Slope Intercept
All data: 0 0.000 0.000
Data within expected delta 0.90: 0 0.000 0.000
==========================================
Final assessment of SDcorrection multipliers
Run Fulls Partials
SdFac_used _corrected _fullsonly SdFac_used _corrected
1 -6.4246 -1.3523 0.0000 1.5650 1.5687
Scala: ** Normal termination **
Times: User: 11.0s System: 0.2s Elapsed: 0:12
TRUNCATE
1###############################################################
###############################################################
###############################################################
### CCP4 4.2: TRUNCATE version 4.2 : 20/08/02##
###############################################################
User: mgwt Run date: 19/ 5/03 Run time:12:12:40
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
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 MOSFLM into SCALA _ domain mercury H3
Data line--- truncate YES
Data line--- anomalous YES
Data line--- nresidue 91
Data line--- plot OFF
Data line--- labout IMEAN=IMEAN_Hg SIGIMEAN=SIGIMEAN_Hg I(+)=I_Hg(+) SIGI(+)=SIGI_Hg(+) I(-)=I_Hg(-) SIGI(-)=SIGI_Hg(-) F=F_Hg SIG
F=SIGF_Hg DANO=DANO_Hg SIGDANO=SIGDANO_Hg F(+)=F_Hg(+) SIGF(+)=SIGF_Hg(+) F(-)=F_Hg(-) SIGF(-)=SIGF_Hg(-) ISYM=ISYM_Hg
Data line--- falloff yes
Data line--- RSIZE 80
Data line--- end
Input MTZ File
(Q)QOPEN: file opened on unit 1 Status: READONLY
Logical Name: HKLIN Filename: /y/people/mgwt/work/2003test_10_2_mtz.tmp
HEADER INFORMATION FROM INPUT MTZ FILE ON INDEX 1
* Title:
Integrating all images...
* Number of Datasets = 1
* Dataset ID, project/crystal name, dataset name, cell dimensions, wavelength:
1 HypF /
Hg
58.4407 58.4407 156.1607 90.0000 90.0000 120.0000
0.99970
* Number of Columns = 9
* Number of Reflections = 8955
* 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 :
1 1 1 1 1 1 1 1 1
* Cell Dimensions :
58.4407 58.4407 156.1607 90.0000 90.0000 120.0000
* Resolution Range :
0.00117 0.19322 ( 29.235 - 2.275 A )
* Sort Order :
1 2 3 4 5
* Space group = H3 (number 146)
Reciprocal space symmetry
Space group: H3 (146) Point group: 3 Laue group: -3
Asymmetric unit: [-3] hkl:h>=0, k>0 00l:l>0
Original indices for reflection hkl with symmetry number ISYM
Bijvoet positive
ISYM ISYM ISYM
ISYM 1 +h,+k,+l 3 -h-k,+h,+l 5 +k,-h-k,+l
Bijvoet negative
ISYM ISYM ISYM
ISYM 2 -h,-k,-l 4 +h+k,-h,-l 6 -k,+h+k,-l
Cell Dimensions: 58.44 58.44 156.16 90.00 90.00 120.00
$TEXT:Warning: $$ comment $$
WARNING: **** Beware! - Cell dimensions could permit Twinning ****
$$
* Input Program Labels :
H K L IMEAN SIGIMEAN IW(+) SIGIW(+) I(+) SIGI(+) IW(-) SIGIW(-) I(-) SIGI(-) F
SIGF FreeR_flag
* Input File Labels :
H K L IMEAN SIGIMEAN I(+) SIGI(+) I(-) SIGI(-)
* Lookup Table : the number indicates the input column no.
* Array element n corresponds to the nth program label
1 2 3 4 5 0 0 6 7 0 0 8 9 0 0
0
Output MTZ File
(Q)QOPEN: file opened on unit 2 Status: UNKNOWN
Logical Name: HKLOUT Filename: /y/people/mgwt/work/2003test_10_4_mtz_Hg.tmp
* Output Program Labels :
H K L F SIGF DANO SIGDANO F(+) SIGF(+) F(-) SIGF(-) IMEAN SIGIMEAN I(+) SIGI(+)
I(-) SIGI(-) ISYM
* Output File Labels :
H K L F_Hg SIGF_Hg DANO_Hg SIGDANO_Hg F_Hg(+) SIGF_Hg(+) F_Hg(-) SIGF_Hg(-)
IMEAN_Hg SIGIMEAN_Hg I_Hg(+) SIGI_Hg(+) I_Hg(-) SIGI_Hg(-) ISYM_Hg
* Output File Column Types :
H H H F Q D Q G L G L J Q K M K M Y
--- CIF Dictionary loaded ---
Logical name: "MMCIFDIC", full name "/y/programs/xtal/ccp4-4.2.2-mar/lib/cif_mmdic.lib"
Information from DICTIONARY category:
Title: cif_mm.dic Version: 2.0.03 Datablock id: cif_mm.dic
--- Opening CIF ---
Logical name: "DEPOSITFILE", full name "/y/people/mgwt/DepositFiles/HypF/Hg.truncate"
--- CIF opened for output ---
The file has been initialised with no data blocks.
New data block "data_HypF[Hg]" created for logical unit "DEPOSITFILE"
FORMATTED OLD file opened on unit 45
Logical name: SYMOP, Filename: /y/programs/xtal/ccp4-4.2.2-mar/lib/data/symop.lib
Width of bin : 0.0032
Number of bins : 60
Limits on H,K,L.. 0 to 25 0 to 25 -68 to 68
Too few reflections per bin. 1000 Increasing bin width:
New bin width : 0.0033
Number of bins: 59
Too few reflections per bin. 1000 Increasing bin width:
New bin width : 0.0033
Number of bins: 58
Too few reflections per bin. 1000 Increasing bin width:
New bin width : 0.0034
Number of bins: 57
Too few reflections per bin. 1000 Increasing bin width:
New bin width : 0.0034
Number of bins: 56
Too few reflections per bin. 1000 Increasing bin width:
New bin width : 0.0035
Number of bins: 55
Too few reflections per bin. 1000 Increasing bin width:
New bin width : 0.0036
Number of bins: 54
Too few reflections per bin. 1000 Increasing bin width:
New bin width : 0.0036
Number of bins: 53
Too few reflections per bin. 1000 Increasing bin width:
New bin width : 0.0037
Number of bins: 52
Too few reflections per bin. 1000 Increasing bin width:
New bin width : 0.0038
Number of bins: 51
Too few reflections per bin. 1000 Increasing bin width:
New bin width : 0.0038
Number of bins: 50
Too few reflections per bin. 1000 Increasing bin width:
New bin width : 0.0039
Number of bins: 49
Too few reflections per bin. 1000 Increasing bin width:
New bin width : 0.0040
Number of bins: 48
Too few reflections per bin. 1000 Increasing bin width:
New bin width : 0.0041
Number of bins: 47
Resolution limits in As = 29.24 2.27
as 4sinsq/lsq = 0.00117 0.19322
Resolution limits used for scaling in As = 4.00 2.27
as 4sinsq/lsq = 0.06250 0.19322
FORMATTED OLD file opened on unit 45
Logical name: ATOMSF, Filename: /y/programs/xtal/ccp4-4.2.2-mar/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 455 6 2.310 20.844 1.020 10.208 1.589 0.569 0.865 51.651 0.216
N 123 7 12.213 0.006 3.132 9.893 2.013 28.997 1.166 0.583 -11.529
O 137 8 3.049 13.277 2.287 5.701 1.546 0.324 0.867 32.909 0.251
H 728 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 = 12987
unit cell volume = 461884.8
F000 = 48735.0
fraction of unit cell occupied by atoms = 0.281 =====
starting resolution = 29.24
finishing resolution = 2.27
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 assymmetric 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 8955 reflections were included in the Wilson plot
1
1 |
| *
-38+
| *
| *
| *
|
| * *
-40+
| * *
| *
| * * *
| *
| *
-42+ *
| *
| *
|
|
|
| * *
-44+
l | * *
o | *
g | *
( | *
F | *
P -46+ *
s |
q |
/ |
M | *
n | *
( -48+ *
f | *
f |
) | * *
) | * * *
| *
-50+
|
* |
1 | *
0 | * * * *
* | * *
* |
1 -52+ *
|
| * *
|
|
| *
-54+
|
+--+-----------+----------+-----------+----------+-----------+-----------+----------+-----------+-----------+------------
0 2 4 6 8 10 12 14 16 18
4*sinsq/lamdbasq *10**2
WILSON PLOT (observed reflections only)
WILSON PLOT for Ranges 16 - 47
Resolution range: 3.9366 2.2878
LSQ Line Gradient = -21.930952
Uncertainty in Gradient = 0.1146E+01
X Intercept = -0.3339E+01
Uncertainty in Intercept = 0.7638E-01
For a wilson plot B = - gradient
SCALE = exp( - intercept).
Least squares straight line gives: B = 21.931 SCALE = 28.20276
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 0.00117 0.00526 13.79 1639.2 44.0 36 41
2 0.00526 0.00934 10.35 1292.2 33.9 49 52
3 0.00934 0.01343 8.63 1825.1 47.2 67 74
4 0.01343 0.01751 7.56 997.1 26.8 83 85
5 0.01751 0.02160 6.80 907.7 25.9 91 94
6 0.02160 0.02569 6.24 856.8 23.8 94 96
7 0.02569 0.02977 5.80 705.7 22.2 110 112
8 0.02977 0.03386 5.43 880.1 28.4 117 122
9 0.03386 0.03795 5.13 938.3 30.5 120 122
10 0.03795 0.04203 4.88 1397.3 45.1 123 125
11 0.04203 0.04612 4.66 1281.8 42.0 157 161
12 0.04612 0.05020 4.46 1597.6 51.7 119 120
13 0.05020 0.05429 4.29 1210.8 39.5 156 158
14 0.05429 0.05838 4.14 1264.4 41.2 147 148
15 0.05838 0.06246 4.00 1399.0 46.0 180 184
16 0.06246 0.06655 3.88 1260.9 41.0 138 141
17 0.06655 0.07063 3.76 1021.4 35.1 195 196
18 0.07063 0.07472 3.66 905.4 30.9 156 159
19 0.07472 0.07881 3.56 984.6 33.4 195 198
20 0.07881 0.08289 3.47 950.7 31.9 174 176
21 0.08289 0.08698 3.39 899.8 30.5 194 196
22 0.08698 0.09107 3.31 808.3 29.3 190 192
23 0.09107 0.09515 3.24 835.9 30.1 200 205
24 0.09515 0.09924 3.17 654.6 25.2 219 224
25 0.09924 0.10332 3.11 608.5 23.0 184 190
26 0.10332 0.10741 3.05 518.1 21.3 204 209
27 0.10741 0.11150 2.99 498.0 21.3 236 242
28 0.11150 0.11558 2.94 402.2 20.0 192 196
29 0.11558 0.11967 2.89 401.7 20.1 236 241
30 0.11967 0.12376 2.84 341.7 19.2 225 231
31 0.12376 0.12784 2.80 365.6 19.5 221 226
32 0.12784 0.13193 2.75 319.8 19.0 249 253
33 0.13193 0.13601 2.71 306.1 19.1 225 229
34 0.13601 0.14010 2.67 314.5 18.9 227 231
35 0.14010 0.14419 2.63 306.1 19.0 269 275
36 0.14419 0.14827 2.60 250.4 18.3 239 240
37 0.14827 0.15236 2.56 306.6 19.3 259 263
38 0.15236 0.15644 2.53 227.5 17.8 249 251
39 0.15644 0.16053 2.50 229.4 18.0 256 260
40 0.16053 0.16462 2.46 237.1 17.9 270 275
41 0.16462 0.16870 2.43 224.4 17.8 252 256
42 0.16870 0.17279 2.41 221.9 18.4 274 275
43 0.17279 0.17688 2.38 218.0 18.3 279 285
44 0.17688 0.18096 2.35 180.0 17.2 272 276
45 0.18096 0.18505 2.32 162.9 17.1 259 265
46 0.18505 0.18913 2.30 186.2 18.3 283 286
47 0.18913 0.19322 2.27 174.6 20.5 285 324
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 0.00117 13.79 36 39.4 32.6 36.2 36.5 33.9 38.4 36.4 36.4 38.7 34.0 37.3 35.6 36.6 36.2 39.6 35.3
2 0.00526 10.35 49 36.1 36.2 37.6 34.8 37.5 34.6 36.3 35.9 36.0 36.2 36.9 35.5 38.2 33.6 37.1 35.9
3 0.00934 8.63 67 37.3 36.5 36.4 37.3 35.2 38.6 35.7 38.4 38.2 35.7 37.0 36.9 35.5 38.3 36.9 37.0
4 0.01343 7.56 83 31.1 34.4 32.0 33.2 33.8 31.4 32.3 33.0 32.5 32.8 32.0 33.3 33.5 31.8 31.2 33.0
5 0.01751 6.80 91 33.2 33.2 33.0 33.4 32.8 33.7 33.3 33.1 32.7 33.9 33.0 33.5 30.7 35.6 32.6 33.5
6 0.02160 6.24 94 31.7 31.8 30.7 32.4 29.0 34.2 32.7 30.5 30.6 32.6 31.2 32.1 29.8 34.0 31.4 31.8
7 0.02569 5.80 110 28.8 28.1 29.9 27.3 29.7 27.4 26.9 29.6 29.5 27.5 27.8 29.2 27.0 30.1 27.2 28.8
8 0.02977 5.43 117 29.7 26.5 28.8 27.7 28.1 28.3 27.0 29.7 27.8 28.6 28.8 27.4 29.2 27.2 27.4 28.6
9 0.03386 5.13 120 27.8 26.4 28.9 25.6 28.6 25.4 27.4 26.8 26.2 27.9 27.4 26.9 25.6 28.4 26.8 27.2
10 0.03795 4.88 123 30.3 29.6 31.5 28.5 29.6 30.4 31.2 28.9 29.8 30.2 29.4 30.5 30.6 29.3 30.4 29.8
11 0.04203 4.66 157 27.4 29.1 28.1 28.4 27.7 28.9 29.1 27.4 28.4 28.2 28.4 28.1 28.0 28.5 29.4 27.9
12 0.04612 4.46 119 29.3 28.5 29.2 28.7 29.3 28.5 28.4 29.5 28.2 29.8 30.0 27.8 28.5 29.4 28.8 29.0
13 0.05020 4.29 156 25.5 28.8 25.9 28.1 28.0 26.3 26.5 27.8 27.7 26.6 26.8 27.4 26.0 28.5 26.6 27.3
14 0.05429 4.14 147 28.3 26.2 27.8 26.8 27.4 27.2 26.2 28.3 26.7 28.2 26.2 28.8 28.3 26.5 24.7 28.4
15 0.05838 4.00 180 28.4 28.2 29.5 27.2 27.3 29.3 28.7 27.9 28.2 28.4 28.1 28.5 30.1 26.1 28.4 28.3
16 0.06246 3.88 138 28.2 28.1 27.2 29.0 27.1 29.0 29.1 27.1 26.6 29.4 27.9 28.4 27.3 28.9 27.5 28.4
17 0.06655 3.76 195 24.4 25.0 25.2 24.0 25.1 24.2 26.0 23.4 23.1 26.3 23.3 26.0 25.3 23.9 23.0 25.2
18 0.07063 3.66 156 25.3 24.9 25.8 24.5 25.0 25.2 28.1 22.8 26.5 23.8 25.0 25.2 24.5 25.8 29.8 23.9
19 0.07472 3.56 195 24.8 25.2 24.8 25.1 23.5 26.2 25.0 24.9 25.6 24.3 26.1 23.9 25.1 24.8 26.6 24.4
20 0.07881 3.47 174 25.1 26.3 25.5 25.9 25.5 25.9 25.4 26.0 25.9 25.4 25.6 25.7 25.9 25.5 25.6 25.7
21 0.08289 3.39 194 26.1 26.7 25.8 26.9 26.2 26.6 25.8 27.0 25.7 27.0 25.9 26.9 24.6 28.7 24.6 26.9
22 0.08698 3.31 190 23.1 22.4 23.2 22.4 21.2 24.3 22.7 22.8 22.4 23.3 22.3 23.3 22.8 22.7 21.9 23.1
23 0.09107 3.24 200 22.4 24.0 23.1 23.3 21.9 24.6 22.8 23.5 23.8 22.7 23.4 23.1 22.5 24.0 23.6 23.1
24 0.09515 3.17 219 22.6 22.7 23.4 21.9 23.3 22.0 21.6 24.0 20.9 24.4 21.4 23.9 22.9 22.5 18.7 24.1
25 0.09924 3.11 184 22.5 21.3 23.4 20.6 24.4 19.6 20.3 24.3 22.1 21.7 21.9 21.9 22.1 21.6 20.4 22.5
26 0.10332 3.05 204 20.7 20.8 20.9 20.6 19.9 21.6 19.1 22.2 21.2 20.3 20.6 20.9 22.9 18.5 19.3 21.1
27 0.10741 2.99 236 19.2 22.4 20.1 21.5 21.3 20.5 22.5 19.6 20.8 21.0 20.9 20.9 19.4 22.2 22.3 20.5
28 0.11150 2.94 192 17.4 18.2 18.0 17.5 17.6 18.0 19.0 16.6 17.6 18.0 17.4 18.3 18.6 16.6 18.2 17.6
29 0.11558 2.89 236 17.2 17.9 17.3 17.7 18.9 16.4 16.7 18.3 16.6 18.2 17.1 17.9 18.1 17.0 15.1 18.1
30 0.11967 2.84 225 16.5 15.8 16.9 15.5 15.2 17.1 15.4 17.1 16.1 16.2 16.8 15.6 15.3 17.1 15.9 16.3
31 0.12376 2.80 221 16.4 16.8 17.4 15.8 16.3 16.9 16.4 16.8 16.7 16.4 16.9 16.2 16.6 16.6 16.8 16.5
32 0.12784 2.75 249 13.9 16.0 14.4 15.5 14.2 15.8 16.1 14.1 15.5 14.4 15.0 15.0 15.4 14.7 16.7 14.5
33 0.13193 2.71 225 14.2 14.1 14.1 14.2 13.5 14.7 15.3 12.8 14.2 14.1 13.8 14.5 14.1 14.2 14.9 13.8
34 0.13601 2.67 227 13.3 15.9 13.4 15.6 12.8 16.1 16.1 13.4 13.7 15.3 14.3 14.8 16.0 13.0 14.9 14.4
35 0.14010 2.63 269 15.1 14.2 15.1 14.3 15.4 14.0 15.2 14.1 14.4 14.9 14.5 14.9 14.9 14.5 14.8 14.6
36 0.14419 2.60 239 12.3 12.9 12.8 12.3 13.0 12.1 12.9 12.2 13.2 11.9 13.1 12.0 12.0 13.3 14.1 12.1
37 0.14827 2.56 259 13.8 14.2 13.6 14.3 14.1 13.9 14.8 12.8 14.8 13.2 14.7 13.3 14.0 14.0 16.1 13.1
38 0.15236 2.53 249 10.5 12.1 11.1 11.4 12.0 10.5 12.3 10.1 11.4 11.1 11.3 11.2 12.3 10.3 12.3 10.8
39 0.15644 2.50 256 11.2 12.5 11.3 12.3 10.7 12.8 11.3 12.2 11.9 11.8 12.0 11.7 12.5 11.2 11.6 11.9
40 0.16053 2.46 270 11.5 12.1 11.8 11.8 11.7 12.0 12.5 11.0 12.9 10.8 12.4 11.2 11.5 12.0 14.5 11.0
41 0.16462 2.43 252 11.0 11.9 11.0 11.8 11.3 11.6 11.8 11.2 11.1 11.8 11.5 11.4 12.6 10.4 11.5 11.4
42 0.16870 2.41 274 10.5 11.0 10.9 10.7 10.9 10.7 10.7 10.8 10.3 11.2 10.8 10.8 11.2 10.2 10.3 11.0
43 0.17279 2.38 279 10.3 11.2 10.4 11.1 10.4 11.0 11.5 9.9 10.5 10.9 10.4 11.0 10.1 11.3 11.1 10.6
44 0.17688 2.35 272 9.6 10.0 9.5 10.1 9.3 10.5 10.3 9.3 10.2 9.4 9.8 9.8 10.5 9.0 10.6 9.5
45 0.18096 2.32 259 9.6 8.0 9.3 8.6 8.0 9.8 8.7 9.2 8.8 9.1 9.4 8.4 8.8 9.1 9.0 8.9
46 0.18505 2.30 283 8.8 9.8 8.9 9.7 9.3 9.4 10.2 8.6 9.8 8.9 9.6 9.1 9.0 9.7 10.8 8.9
47 0.18913 2.27 285 8.5 7.8 8.2 8.1 8.8 7.6 7.9 8.3 8.0 8.3 8.1 8.2 8.6 7.7 7.7 8.3
Totals: 8955 18.5 18.7 18.5 18.7 18.4 18.8 18.8 18.4 18.5 18.7 18.5 18.7 18.7 18.5 18.7 18.6
Amplitudes will be scaled by 5.311 from sqrt(I)
Header Information to Output MTZ File
HEADER INFORMATION FOR OUTPUT MTZ FILE ON INDEX 1
* Title:
MOSFLM into SCALA _ domain mercury H3
* Number of Datasets = 1
* Dataset ID, project/crystal name, dataset name, cell dimensions, wavelength:
1 HypF /
Hg
58.4407 58.4407 156.1607 90.0000 90.0000 120.0000
0.99970
* Number of Columns = 18
* Number of Reflections = 8955
* Missing value set to NaN in input mtz file
* Missing value set to NaN in output mtz file
* Column Labels :
H K L F_Hg SIGF_Hg DANO_Hg SIGDANO_Hg F_Hg(+) SIGF_Hg(+) F_Hg(-) SIGF_Hg(-)
IMEAN_Hg SIGIMEAN_Hg I_Hg(+) SIGI_Hg(+) I_Hg(-) SIGI_Hg(-) ISYM_Hg
* Column Types :
H H H F Q D Q G L G L J Q K M K M Y
* Associated datasets :
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
* Cell Dimensions :
58.4407 58.4407 156.1607 90.0000 90.0000 120.0000
* Resolution Range :
0.00117 0.19322 ( 29.220 - 2.275 A )
* Sort Order :
1 2 3 4 5
* Space group = H3 (number 146)
Number of reflections input = 8955
Number of terms output = 8955
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/Lamda)**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
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/Lamda)**2)
Totals of Observed Distributions (averages) :
8955 9.0 18.0 25.9 33.1 39.4 45.5 50.6 54.8 59.5 63.0 2.01 6.11 25.12 0.06 0.00
$$
">For inline graphs use a Java browser
Cumulative Intensity Distribution
Mean Amplitude vs. Resolution
TOTALS 8955 1723.11 74.10 23.25 18.59 183.64 6.04 30.38 37.14
Minimum F = 16.126
with SD = 4.673
Maximum F = 959.892
with SD = 23.868
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: 0.00 181.32 189.74 183.64
number A-AX reflections less than 30.0 degrees from dir1 0
number B-AX reflections less than 30.0 degrees from dir2 1965
number C-AX reflections less than 30.0 degrees from dir3 1053
number overall reflections 8955
TRUNCATE: Normal termination
Times: User: 1.0s System: 0.0s Elapsed: 0:01
***************************************************************************
* Information from CCP4Interface script
***************************************************************************
Renaming file /y/people/mgwt/work/2003test_10_4_mtz_Hg.tmp to
/y/people/mgwt/TEST/hg_a_1to84_h3_scala1.mtz
***************************************************************************
#CCP4I TERMINATION STATUS 1
#CCP4I TERMINATION TIME 19 May 2003 12:12:41
#CCP4I TERMINATION OUTPUT_FILES /y/people/mgwt/TEST/hg_a_1to84_h3_sorted.mtz 2003test /y/people/mgwt/TEST/2003test_10.scala 2003test /y/people/mgwt/TEST/2003test_10_rogues.log 2003test /y/people/mgwt/TEST/2003test_10_normplot.xmgr 2003test /y/people/mgwt/TEST/2003test_10_anomplot.xmgr 2003test /y/people/mgwt/TEST/2003test_10_surface_plot.plt 2003test
#CCP4I MESSAGE Task completed successfully