#CCP4I VERSION CCP4Interface 1.3.9
#CCP4I SCRIPT LOG scala
#CCP4I DATE 19 May 2003 12:18:55
#CCP4I USER mgwt
#CCP4I PROJECT 2003test
#CCP4I JOB_ID 11
#CCP4I SCRATCH /tmp/mgwt
#CCP4I HOSTNAME bragg3
#CCP4I PID 3777
***************************************************************************
* 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:12:18:55
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: 0.0s Elapsed: 0:01
1###############################################################
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### CCP4 4.2: Scala version 4.2 : ##
###############################################################
User: mgwt Run date: 19/ 5/03 Run time:12:18:56
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--- exclude batch 74
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_11_2_mtz.tmp SCALES
/y/people/mgwt/TEST/2003test_11.scala ROGUES /y/people/mgwt/TEST/2003test_11_rogues.log NORMPLOT /y/people/mgwt/TEST/2003test_11_n
ormplot.xmgr ANOMPLOT /y/people/mgwt/TEST/2003test_11_anomplot.xmgr PLOT /y/people/mgwt/TEST/2003test_11_surface_plot.plt
Comment line--- ################################################
Input keyworded commands (click for documentation):
NAME
project HypF dataset Hg
EXCLUDE
EMAX 10.0
EXCLUDE
batch 74
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 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 0.9977 1.0269 1.0401 1.0006 0.9607 0.9916 1.0642 1.0833
===== Cycle 1 =====
Residual Sum( w Del**2) = 0.120E+06, restraint residual = 0.00 , total residual = 0.197E+06
Sum( w Del**2) / (m-n) = 6.443
2 eigenvalues filtered out, smallest = -0.234E-09, smallest filtered = 0.222E-09 Damping factor = 0.000
18681 observations used from 6718 independent reflections
Whole reflections rejected (all observations):
1144 too weak
0 outliers
B-factors normalised on point 9 in run 1
Mean and maximum shift/sd : 0.875 5.164 (parameter 6 B1.6 )
=== 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 : -0.323 -0.418 -0.363 0.010 -0.364 -0.948 0.173 -0.488 0.066 0.000
New value: -0.323 -0.418 -0.363 0.010 -0.364 -0.948 0.173 -0.488 0.066 1.000
Error : 0.246 0.199 0.176 0.181 0.182 0.184 0.187 0.194 0.166 0.020
Number : 2840 5224 5875 5866 5739 5534 5376 4863 2986 4057
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 1.027 1.040 1.001 0.961 0.992 1.064 1.083 0.000 0.000
Shift : -0.030 0.008 -0.001 0.032 0.037 0.056 -0.044 -0.027 -0.001 0.000
New value: 0.968 1.035 1.039 1.033 0.997 1.048 1.021 1.056 -0.001 0.000
Error : 0.021 0.021 0.022 0.020 0.020 0.021 0.019 0.013 0.002 0.002
Number : 6459 8328 8275 8103 7834 7158 6252 4077 18681 18681
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 -0.002 0.001 0.000 0.000 0.000 0.000 0.002 -0.001 -0.001
New value: 0.000 -0.002 0.001 0.000 0.000 0.000 0.000 0.002 -0.001 -0.001
Error : 0.002 0.002 0.002 0.002 0.002 0.003 0.002 0.002 0.002 0.002
Number : 18681 18681 18681 18681 18681 18681 18681 18681 18681 18681
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 0.000 0.000 -0.001 -0.002 0.001 0.000 0.002
New value: 0.000 0.001 0.001 0.000 0.000 -0.001 -0.002 0.001 0.000 0.002
Error : 0.002 0.002 0.002 0.002 0.002 0.002 0.002 0.002 0.002 0.002
Number : 18681 18681 18681 18681 18681 18681 18681 18681 18681 18681
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 -0.002 0.000 -0.002 -0.004 -0.001 0.000 0.003 0.001
New value: 0.000 0.001 -0.002 0.000 -0.002 -0.004 -0.001 0.000 0.003 0.001
Error : 0.002 0.002 0.002 0.002 0.002 0.002 0.002 0.002 0.002 0.002
Number : 18681 18681 18681 18681 18681 18681 18681 18681 18681 18681
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 -0.001 -0.003 -0.001 0.002 -0.003 -0.004 0.000 0.003 0.003
New value: 0.001 -0.001 -0.003 -0.001 0.002 -0.003 -0.004 0.000 0.003 0.003
Error : 0.002 0.002 0.002 0.002 0.002 0.002 0.002 0.002 0.002 0.002
Number : 18681 18681 18681 18681 18681 18681 18681 18681 18681 18681
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 : 0.000 0.000 -0.001 -0.004 0.000 -0.002
New value: 0.000 0.000 -0.001 -0.004 0.000 -0.002
Error : 0.002 0.002 0.002 0.002 0.002 0.002
Number : 18681 18681 18681 18681 18681 18681
FORMATTED UNKNOWN file opened on unit 1
Logical name: SCALES, Filename: /y/people/mgwt/TEST/2003test_11.scala
===== Cycle 2 =====
Residual Sum( w Del**2) = 0.392E+05, restraint residual = 0.142E+09, total residual = 0.103E+06
Sum( w Del**2) / (m-n) = 2.561
2 eigenvalues filtered out, smallest = 0.148E-04, smallest filtered = 0.104E-03 Damping factor = 0.000
15363 observations used from 5557 independent reflections
Whole reflections rejected (all observations):
1144 too weak
1161 outliers
B-factors normalised on point 9 in run 1
Mean and maximum shift/sd : 0.395 1.404 (parameter 59 Y1.41 )
=== 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: -0.323 -0.418 -0.363 0.010 -0.364 -0.948 0.173 -0.488 0.066 1.000
Shift : 0.148 -0.105 -0.050 -0.044 -0.069 0.031 -0.149 0.003 0.000 0.000
New value: -0.175 -0.523 -0.413 -0.034 -0.433 -0.917 0.024 -0.484 0.066 1.000
Error : 0.173 0.142 0.127 0.129 0.131 0.134 0.134 0.135 0.113 0.015
Number : 2320 4259 4794 4794 4701 4508 4443 4087 2533 3324
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: 0.968 1.035 1.039 1.033 0.997 1.048 1.021 1.056 -0.001 0.000
Shift : -0.021 -0.019 -0.015 -0.017 -0.012 -0.016 -0.012 -0.004 0.000 0.000
New value: 0.947 1.017 1.024 1.016 0.985 1.031 1.009 1.052 -0.001 0.000
Error : 0.015 0.016 0.016 0.015 0.014 0.015 0.013 0.010 0.002 0.002
Number : 5261 6805 6760 6616 6408 5905 5215 3429 15363 15363
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 0.000 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 0.001 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 : 15363 15363 15363 15363 15363 15363 15363 15363 15363 15363
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 0.000 0.000 -0.001 -0.002 0.001 0.000 0.002
Shift : 0.000 0.000 -0.001 0.000 0.000 0.000 0.001 0.000 0.000 0.000
New value: 0.000 0.001 0.001 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 0.001 0.002 0.001
Number : 15363 15363 15363 15363 15363 15363 15363 15363 15363 15363
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 -0.002 0.000 -0.002 -0.004 -0.001 0.000 0.003 0.001
Shift : 0.000 0.000 0.000 0.000 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 0.000 0.002 0.001
Error : 0.002 0.002 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001
Number : 15363 15363 15363 15363 15363 15363 15363 15363 15363 15363
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 -0.001 -0.003 -0.001 0.002 -0.003 -0.004 0.000 0.003 0.003
Shift : 0.000 0.000 0.001 -0.001 0.000 0.000 0.000 0.000 -0.002 -0.001
New value: 0.000 -0.002 -0.002 -0.002 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 : 15363 15363 15363 15363 15363 15363 15363 15363 15363 15363
Parameter: Y1.43 Y1.44 Y1.45 Y1.46 Y1.47 Y1.48
Old value: 0.000 0.000 -0.001 -0.004 0.000 -0.002
Shift : 0.000 -0.001 0.000 0.001 0.000 0.000
New value: 0.000 -0.001 -0.002 -0.003 -0.001 -0.002
Error : 0.001 0.001 0.002 0.001 0.001 0.002
Number : 15363 15363 15363 15363 15363 15363
===== Cycle 3 =====
Residual Sum( w Del**2) = 0.392E+05, restraint residual = 0.104E+09, total residual = 0.103E+06
Sum( w Del**2) / (m-n) = 2.561
2 eigenvalues filtered out, smallest = 0.121E-04, smallest filtered = 0.862E-04 Damping factor = 0.000
15361 observations used from 5556 independent reflections
Whole reflections rejected (all observations):
1144 too weak
1162 outliers
B-factors normalised on point 9 in run 1
Mean and maximum shift/sd : 0.160 0.866 (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: -0.175 -0.523 -0.413 -0.034 -0.433 -0.917 0.024 -0.484 0.066 1.000
Shift : 0.106 -0.014 0.001 0.006 0.006 0.040 -0.003 0.010 -0.001 0.000
New value: -0.069 -0.537 -0.412 -0.028 -0.427 -0.877 0.021 -0.475 0.064 1.000
Error : 0.173 0.141 0.126 0.128 0.131 0.134 0.134 0.134 0.114 0.015
Number : 2318 4258 4791 4790 4700 4513 4451 4086 2530 3322
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: 0.947 1.017 1.024 1.016 0.985 1.031 1.009 1.052 -0.001 0.000
Shift : -0.011 -0.007 -0.013 -0.004 -0.012 -0.003 -0.011 -0.003 0.000 0.000
New value: 0.936 1.009 1.011 1.012 0.974 1.029 0.997 1.049 -0.001 0.000
Error : 0.015 0.016 0.016 0.015 0.014 0.015 0.013 0.010 0.002 0.002
Number : 5261 6804 6758 6616 6414 5916 5214 3428 15361 15361
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 : 15361 15361 15361 15361 15361 15361 15361 15361 15361 15361
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 0.000 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 0.000 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 0.001 0.002 0.001
Number : 15361 15361 15361 15361 15361 15361 15361 15361 15361 15361
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 0.000 0.002 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: 0.001 0.001 -0.002 0.000 -0.001 -0.003 0.001 -0.001 0.002 0.001
Error : 0.002 0.002 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001
Number : 15361 15361 15361 15361 15361 15361 15361 15361 15361 15361
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 -0.002 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 -0.002 -0.002 0.002 -0.002 -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 : 15361 15361 15361 15361 15361 15361 15361 15361 15361 15361
Parameter: Y1.43 Y1.44 Y1.45 Y1.46 Y1.47 Y1.48
Old value: 0.000 -0.001 -0.002 -0.003 -0.001 -0.002
Shift : 0.000 0.000 0.000 0.000 0.000 0.000
New value: 0.000 -0.001 -0.002 -0.003 -0.001 -0.002
Error : 0.001 0.001 0.002 0.001 0.001 0.002
Number : 15361 15361 15361 15361 15361 15361
===== Cycle 4 =====
Residual Sum( w Del**2) = 0.392E+05, restraint residual = 0.997E+08, total residual = 0.103E+06
Sum( w Del**2) / (m-n) = 2.563
2 eigenvalues filtered out, smallest = 0.116E-04, smallest filtered = 0.821E-04 Damping factor = 0.000
15368 observations used from 5559 independent reflections
Whole reflections rejected (all observations):
1144 too weak
1159 outliers
B-factors normalised on point 9 in run 1
Mean and maximum shift/sd : 0.055 0.371 (parameter 3 B1.3 )
=== 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: -0.069 -0.537 -0.412 -0.028 -0.427 -0.877 0.021 -0.475 0.064 1.000
Shift : 0.010 -0.007 -0.047 0.012 -0.039 -0.002 -0.019 0.007 -0.001 0.000
New value: -0.059 -0.545 -0.458 -0.016 -0.466 -0.879 0.002 -0.467 0.063 1.000
Error : 0.173 0.141 0.126 0.128 0.131 0.134 0.134 0.134 0.114 0.016
Number : 2317 4258 4795 4790 4703 4515 4456 4089 2531 3323
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 1.009 1.011 1.012 0.974 1.029 0.997 1.049 -0.001 0.000
Shift : 0.000 -0.004 0.000 -0.002 0.000 -0.001 0.001 0.000 0.000 0.000
New value: 0.936 1.005 1.011 1.009 0.974 1.028 0.998 1.049 -0.001 0.000
Error : 0.015 0.016 0.016 0.015 0.014 0.015 0.013 0.010 0.002 0.002
Number : 5261 6807 6759 6617 6418 5920 5218 3430 15368 15368
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 0.002 -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 : 15368 15368 15368 15368 15368 15368 15368 15368 15368 15368
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 0.000 0.001 -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 0.001 0.002 0.001
Number : 15368 15368 15368 15368 15368 15368 15368 15368 15368 15368
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 0.001
Shift : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
New value: 0.001 0.001 -0.002 0.000 -0.001 -0.003 0.001 -0.001 0.002 0.001
Error : 0.002 0.002 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001
Number : 15368 15368 15368 15368 15368 15368 15368 15368 15368 15368
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 -0.002 0.002 -0.002 -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 -0.002 0.002 -0.002 -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 : 15368 15368 15368 15368 15368 15368 15368 15368 15368 15368
Parameter: Y1.43 Y1.44 Y1.45 Y1.46 Y1.47 Y1.48
Old value: 0.000 -0.001 -0.002 -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 -0.002 -0.003 -0.001 -0.002
Error : 0.001 0.001 0.002 0.001 0.001 0.002
Number : 15368 15368 15368 15368 15368 15368
===== Cycle 5 =====
Residual Sum( w Del**2) = 0.392E+05, restraint residual = 0.100E+09, total residual = 0.103E+06
Sum( w Del**2) / (m-n) = 2.564
2 eigenvalues filtered out, smallest = 0.115E-04, smallest filtered = 0.817E-04 Damping factor = 0.000
15370 observations used from 5560 independent reflections
Whole reflections rejected (all observations):
1144 too weak
1158 outliers
B-factors normalised on point 9 in run 1
Mean and maximum shift/sd : 0.007 0.054 (parameter 12 K1.3.1 )
=== 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: -0.059 -0.545 -0.458 -0.016 -0.466 -0.879 0.002 -0.467 0.063 1.000
Shift : 0.002 0.004 -0.004 -0.001 -0.001 0.000 0.000 0.000 0.000 0.000
New value: -0.058 -0.541 -0.462 -0.017 -0.467 -0.879 0.002 -0.467 0.063 1.000
Error : 0.173 0.141 0.126 0.128 0.131 0.134 0.134 0.135 0.114 0.016
Number : 2318 4259 4796 4791 4703 4515 4456 4089 2531 3324
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 1.005 1.011 1.009 0.974 1.028 0.998 1.049 -0.001 0.000
Shift : 0.001 -0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
New value: 0.936 1.005 1.011 1.009 0.974 1.028 0.998 1.049 -0.001 0.000
Error : 0.015 0.016 0.016 0.015 0.014 0.015 0.013 0.010 0.002 0.002
Number : 5263 6809 6760 6618 6418 5920 5218 3430 15370 15370
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 0.002 -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 : 15370 15370 15370 15370 15370 15370 15370 15370 15370 15370
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 0.001 -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 0.000 0.001 -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 0.001 0.002 0.001
Number : 15370 15370 15370 15370 15370 15370 15370 15370 15370 15370
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 0.001
Shift : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
New value: 0.001 0.001 -0.002 0.000 -0.001 -0.003 0.001 -0.001 0.002 0.001
Error : 0.002 0.002 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001
Number : 15370 15370 15370 15370 15370 15370 15370 15370 15370 15370
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 -0.002 0.002 -0.002 -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 -0.002 0.002 -0.002 -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 : 15370 15370 15370 15370 15370 15370 15370 15370 15370 15370
Parameter: Y1.43 Y1.44 Y1.45 Y1.46 Y1.47 Y1.48
Old value: 0.000 -0.002 -0.002 -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 -0.002 -0.003 -0.001 -0.002
Error : 0.001 0.001 0.002 0.001 0.001 0.002
Number : 15370 15370 15370 15370 15370 15370
Final scale factors
************************************************************************************************************************
Final scale factors:
====================
============ Run 1 =============
Relative B-factors:
1 2 3 4 5 6 7 8 9
B-smooth: -0.1 -0.5 -0.4 -0.1 -0.5 -0.7 -0.1 -0.4 0.0
B-factor: -0.1 -0.5 -0.5 0.0 -0.5 -0.9 0.0 -0.5 0.1
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
0.982 0.963 0.991 1.009 1.002 0.992 1.010 1.015
1.000 0.936 1.005 1.011 1.009 0.974 1.028 0.998
(0.016) (0.015) (0.016) (0.016) (0.015) (0.014) (0.015) (0.013)
Rotation 0.00 10.00 20.00 30.00 40.00 50.00 60.00 70.00
9
1.035
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 0.002
-0.001 -0.001 0.000 0.001 0.000 0.000 0.001 -0.001 -0.001 0.001
0.000 0.001 0.001 0.001 -0.002 0.000 -0.001 -0.003 0.001 -0.001
0.002 0.001 0.000 -0.002 -0.001 -0.002 0.002 -0.002 -0.004 0.000
0.001 0.002 0.000 -0.002 -0.002 -0.003 -0.001 -0.002
(Q)QOPEN: file opened on unit 2 Status: UNKNOWN
Logical Name: PLOT Filename: /y/people/mgwt/TEST/2003test_11_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 = 2001.
Outliers with two observations will be kept
===========================
Normal probability analysis
====== Run number: 1, Fulls ======
Number Slope Intercept
All data: 2 4.954 -4.210
Data within expected delta 0.90: 2 4.954 -4.210
====== Run number: 1, Partials ======
Number Slope Intercept
All data: 13560 1.638 0.000
Data within expected delta 0.90: 8568 1.542 0.000
Update of SDcorrection parameters:
Fulls Partials
initial values: 1.0000 0.0000 0.0200 1.0000 0.0000 0.0200
changed to: 4.9544 1.5416
==========================================
Average Intensities in 4(sin theta/lambda)**2 bins
N 1/resol^2 Mn(I/Eps)
1 0.0119 1331.
2 0.0297 898.
3 0.0487 1320.
4 0.0679 1103.
5 0.0873 861.
6 0.1067 522.
7 0.1260 343.
8 0.1454 283.
9 0.1649 226.
10 0.1838 178.
================================================================================
================================================================================
================================================================================
------ Final Pass for statistics of merging ------
================================================================================
================================================================================
================================================================================
FORMATTED UNKNOWN file opened on unit 15
Logical name: ROGUES, Filename: /y/people/mgwt/TEST/2003test_11_rogues.log
FORMATTED UNKNOWN file opened on unit 9
Logical name: ANOMPLOT, Filename: /y/people/mgwt/TEST/2003test_11_anomplot.xmgr
FORMATTED UNKNOWN file opened on unit 8
Logical name: NORMPLOT, Filename: /y/people/mgwt/TEST/2003test_11_normplot.xmgr
********************************************************************************
********************************************************************************
Statistics for all datasets
(Q)QOPEN: file opened on unit 2 Status: UNKNOWN
Logical Name: HKLOUT Filename: /y/people/mgwt/work/2003test_11_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 = 8930
* 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 : 8930
Number of outliers rejected : 29
Number of observations rejected on Emax limit : 0
Number of observations outside resolution limits : 0
Number of outliers rejected between I+ & I- : 29
(observations outside resolution limits are omitted from the output file)
Statistics below are accumulated from:- 7862 unique reflections, 21836 observations
(of which 9 are fully recorded, 21827 are summed partials, 0 are scaled partials)
this excludes 256 good observations measured once only
Maximum number of parts in a partially recorded reflection: 5
1 partial sets with too many parts
205 partial sets with gaps
1619 partial sets with total fraction too small
47 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 0.98 0.98 0.98 0.98 0.98 0.98 0.98 0.98 0.98 0.98 0.98 0.99 0.99 1.00
5.08 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 0.99 1.00
4.15 0.99 0.99 0.99 0.99 0.98 0.99 0.98 0.98 0.98 0.98 0.98 0.98 0.98 0.99 0.99 0.99 1.00 1.00
3.59 0.99 0.99 0.99 0.99 0.99 0.99 0.99 0.98 0.99 0.98 0.99 0.99 0.99 0.99 0.99 1.00 1.00 1.00
3.21 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 1.00 1.01
2.93 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 1.01
2.72 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 1.00 1.01 1.01 1.01 1.01
2.54 0.99 0.99 0.99 0.99 0.99 0.99 1.00 0.99 1.00 1.00 1.00 1.00 1.01 1.01 1.01 1.01 1.01 1.02
2.39 0.99 0.99 0.99 0.99 0.99 0.99 1.00 1.00 1.00 1.00 1.00 1.01 1.01 1.01 1.02 1.02 1.02 1.02
2.27 0.99 0.99 0.99 0.99 1.00 1.00 1.00 1.00 1.00 1.01 1.01 1.01 1.02 1.02 1.02 1.02 1.02 1.03
Overall 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 1.00 1.00 1.01 1.01 1.01
Rotation 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36
dmax
7.18 0.99 1.00 1.00 1.00 1.00 1.01 1.01 1.01 1.01 1.01 1.01 1.01 1.01 1.01 1.00 1.00 1.00 1.00
5.08 1.00 1.00 1.00 1.01 1.00 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
4.15 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 1.01 1.01 1.01 1.01
3.59 1.01 1.01 1.01 1.01 1.01 1.02 1.01 1.01 1.01 1.02 1.02 1.01 1.02 1.01 1.01 1.01 1.02 1.02
3.21 1.01 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
2.93 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 1.02
2.72 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 1.03
2.54 1.02 1.02 1.03 1.03 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 1.03
2.39 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.02 1.02 1.02 1.02 1.03 1.03 1.03 1.03 1.03
2.27 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 1.04
Overall 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 1.03
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 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
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 1.00 1.01 1.01 1.01 1.01
3.59 1.02 1.01 1.02 1.02 1.02 1.02 1.01 1.01 1.01 1.01 1.01 1.01 1.01 1.01 1.01 1.01 1.01 1.01
3.21 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
2.93 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
2.72 1.03 1.03 1.03 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 1.03 1.03
2.54 1.03 1.04 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 1.04 1.04 1.04
2.39 1.04 1.04 1.04 1.05 1.04 1.05 1.05 1.05 1.05 1.05 1.06 1.06 1.06 1.06 1.06 1.05 1.05 1.04
2.27 1.04 1.04 1.05 1.05 1.05 1.05 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.05 1.05
Overall 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.04 1.04 1.04 1.03 1.03 1.03 1.03 1.03
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 1.01 1.01 1.01 1.01 1.01 1.01 1.01 1.01
5.08 1.00 1.00 1.00 1.00 1.01 1.01 1.01 1.01 1.01 1.01 1.01 1.01 1.01 1.01 1.01 1.01 1.02 1.01
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 1.02 1.02 1.02 1.02 1.02
3.59 1.01 1.01 1.01 1.01 1.01 1.01 1.01 1.01 1.01 1.01 1.01 1.01 1.02 1.02 1.02 1.02 1.02 1.02
3.21 1.02 1.02 1.01 1.01 1.01 1.01 1.01 1.01 1.01 1.01 1.02 1.02 1.02 1.02 1.02 1.02 1.02 1.02
2.93 1.02 1.02 1.02 1.01 1.01 1.01 1.01 1.01 1.01 1.01 1.02 1.02 1.02 1.03 1.03 1.03 1.02 1.03
2.72 1.03 1.02 1.02 1.02 1.02 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
2.54 1.03 1.03 1.02 1.02 1.02 1.02 1.02 1.02 1.01 1.02 1.02 1.02 1.03 1.03 1.03 1.03 1.04 1.03
2.39 1.04 1.03 1.03 1.02 1.02 1.02 1.02 1.02 1.02 1.02 1.02 1.02 1.03 1.04 1.03 1.04 1.04 1.04
2.27 1.04 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
Overall 1.02 1.02 1.02 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
Rotation 73 75 76 77 78 79 80 81 82 83 84
dmax
7.18 1.01 1.01 1.02 1.02 1.02 1.02 1.02 1.02 1.02 1.02 1.03
5.08 1.02 1.01 1.02 1.02 1.02 1.02 1.02 1.02 1.02 1.03 1.02
4.15 1.02 1.02 1.02 1.02 1.02 1.02 1.02 1.02 1.03 1.03 1.03
3.59 1.02 1.02 1.02 1.02 1.02 1.02 1.03 1.02 1.03 1.02 1.03
3.21 1.02 1.02 1.02 1.02 1.02 1.02 1.02 1.02 1.03 1.03 1.02
2.93 1.03 1.02 1.02 1.02 1.02 1.02 1.02 1.03 1.02 1.03 1.03
2.72 1.03 1.02 1.02 1.03 1.02 1.03 1.03 1.03 1.03 1.03 1.03
2.54 1.03 1.02 1.03 1.02 1.03 1.03 1.03 1.03 1.03 1.03 1.03
2.39 1.03 1.02 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.02
2.27 1.04 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.02
Overall 1.03 1.02 1.02 1.02 1.02 1.02 1.03 1.03 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 -0.339 1.0180 1.0000 22904 29
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 1746.2 112.7 2 13540 212.7 8.21 0.072 21836 29 0 0.001
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 0.037 0.037
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: 0.037 0.000 0.037 0.070 7202 1717. 112.7 15.2 113. 18.8 13542 5703 0 -0.009 4441
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 0.037 0.000 0.070 7202 1717. 112.7 15.2 113.1 13542 5703 0 -0.009 4441 -16.1
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 11 8 7 9 6 21 14 0 0 0 0 0 0 0
160 0 0 0 0 12 9 7 11 9 7 9 10 9 21 4 0 0 0 0 0
240 0 0 0 9 8 9 10 10 7 9 12 11 11 13 9 8 0 0 0 0
320 0 0 7 11 10 11 11 13 14 15 19 12 13 13 10 15 6 0 0 0
400 0 13 11 9 10 12 8 13 10 13 10 8 12 13 10 7 6 10 0 0
480 0 10 7 10 10 9 13 10 7 11 20 10 5 12 10 10 14 11 0 0
560 27 9 11 13 12 9 10 8 11 12 11 10 13 11 13 6 10 6 10 0
640 14 15 14 9 14 7 10 16 16 20 11 11 16 13 13 6 14 10 16 0
720 0 0 11 7 9 9 13 17 11 28 20 13 19 18 9 33 8 1 0 0
800 0 0 0 0 0 0 10 11 7 7 10 15 37 0 0 0 0 0 0 0
880 0 0 0 0 0 0 16 22 13 27 15 16 11 14 17 22 0 0 0 0
960 0 0 0 0 0 6 12 16 14 20 12 10 14 9 9 7 9 6 11 0
1040 0 0 0 0 9 10 9 7 13 12 11 19 12 12 14 7 12 7 6 0
1120 0 0 14 9 10 10 10 10 8 10 12 10 9 11 13 17 12 10 0 0
1200 0 0 12 14 11 10 11 10 11 12 13 12 15 15 9 10 10 13 0 0
1280 0 0 15 12 11 11 10 12 12 15 15 12 16 11 14 14 12 0 0 0
1360 0 0 0 9 10 8 11 10 9 9 10 8 10 7 12 15 0 0 0 0
1440 0 0 0 0 5 8 9 8 11 8 9 7 6 8 50 0 0 0 0 0
1520 0 0 0 0 0 0 8 9 8 9 11 5 8 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 2 0 0 1 -1 0 -8 0 0 0 0 0 0 0
160 0 0 0 0 -2 1 1 1 -1 1 1 -1 0 -4 5 0 0 0 0 0
240 0 0 0 -1 0 1 -1 -1 0 1 3 3 2 -2 1 -2 0 0 0 0
320 0 0 0 0 -1 -3 -1 0 1 1 1 2 2 2 0 2 0 0 0 0
400 0 -3 0 -1 -3 -1 -2 -2 -1 1 3 4 4 3 2 2 1 7 0 0
480 0 -1 1 -1 -3 -1 -4 -4 0 0 -2 0 -1 -1 5 2 -1 1 0 0
560 -6 -2 2 2 1 -1 4 0 0 0 1 2 2 5 6 3 1 2 -4 0
640 -7 -5 -2 3 2 1 0 3 -4 -1 0 4 5 4 6 2 -1 -5 4 0
720 0 0 -6 0 2 -3 -5 -2 0 -5 -2 2 7 11 2 0 -8 -3 0 0
800 0 0 0 0 0 0 -8 -4 3 0 2 2 -18 0 0 0 0 0 0 0
880 0 0 0 0 0 0 -1 3 0 4 1 -2 -3 -6 -5 -10 0 0 0 0
960 0 0 0 0 0 1 0 4 0 -1 2 -2 -3 -1 -3 -1 0 -1 -3 0
1040 0 0 0 0 -2 0 0 -1 0 -1 2 2 0 -3 -2 -2 0 1 -5 0
1120 0 0 -9 1 -1 0 -3 -1 0 -1 0 0 -4 -3 -5 -5 -1 0 0 0
1200 0 0 4 2 2 -1 3 2 5 2 -1 -1 0 -4 -1 -2 0 -5 0 0
1280 0 0 5 4 2 -1 2 2 2 0 -3 0 -2 -2 0 0 2 0 0 0
1360 0 0 0 1 1 0 2 2 3 0 0 -2 -1 0 1 8 0 0 0 0
1440 0 0 0 0 -1 0 -1 -2 2 -1 -1 0 0 0 -5 0 0 0 0 0
1520 0 0 0 0 0 0 1 1 0 -1 0 0 -4 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 23 57 69 138 58 41 12 0 0 0 0 0 0 0
160 0 0 0 0 20 90 107 97 88 151 80 61 59 38 8 0 0 0 0 0
240 0 0 0 42 127 122 103 99 71 140 69 62 58 56 44 16 0 0 0 0
320 0 0 37 108 116 109 101 77 77 128 64 48 50 39 39 27 5 0 0 0
400 0 18 82 97 98 109 84 82 62 118 45 41 38 36 30 28 21 2 0 0
480 0 49 82 84 91 88 89 63 56 95 43 44 35 36 22 16 11 5 0 0
560 6 53 58 67 67 76 72 62 45 79 32 31 24 29 24 17 12 4 4 0
640 11 31 35 46 54 49 53 53 34 59 24 29 25 27 22 14 6 6 4 0
720 0 0 5 13 19 32 29 31 34 34 19 20 15 7 5 4 2 1 0 0
800 0 0 0 0 0 0 3 7 14 26 14 7 4 0 0 0 0 0 0 0
880 0 0 0 0 0 0 4 17 25 38 24 27 27 23 17 7 0 0 0 0
960 0 0 0 0 0 12 38 41 37 60 30 36 43 40 46 35 13 9 4 0
1040 0 0 0 0 28 54 60 56 44 79 40 41 47 44 41 39 33 22 5 0
1120 0 0 3 35 69 73 81 73 62 93 49 45 47 47 46 43 40 23 0 0
1200 0 0 42 76 77 95 85 82 71 122 61 53 62 54 49 58 39 9 0 0
1280 0 0 29 85 102 103 107 89 86 133 67 66 57 64 60 52 21 0 0 0
1360 0 0 0 39 108 117 111 102 88 158 68 69 73 65 59 21 0 0 0 0
1440 0 0 0 0 26 85 111 111 101 182 76 81 72 57 13 0 0 0 0 0
1520 0 0 0 0 0 0 22 56 84 166 68 39 23 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 22904 8930 0 97.1 97.1 2.6 78.4 79.1 0.053 0.090 0.037 0.054 0.098
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 4.95438 0.00000 0.02000 1.54164 0.00000 0.02000
TOTALS:
0 -106. 33012. 876. 2 -0.30 0.04 3046. 13540 0.00 1.04
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 5
-4.0 0 4
-3.5 0 11
-3.0 0 24
-2.5 1 78 ***
-2.0 2 246 *********
-1.5 4 595 ***********************
-1.0 9 1201 ************************************************
-0.5 15 2022 ********************************************************************************
0.0 19 2584 ****************************************************************************************************
0.5 19 2584 ****************************************************************************************************
1.0 15 2022 ********************************************************************************
1.5 9 1200 ************************************************
2.0 4 596 ***********************
2.5 2 246 *********
3.0 1 78 ***
3.5 0 24
4.0 0 11
4.5 0 4
5.0 0 1
5.5 0 4
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 67 0 0
0.10 0.15 79 0 0
0.15 0.20 67 0 0
0.20 0.25 63 0 0
0.25 0.30 46 0 0
0.30 0.35 75 0 0
0.35 0.40 56 0 0
0.40 0.45 53 0 0
0.45 0.50 41 0 0
0.50 0.55 67 0 0
0.55 0.60 55 0 0
0.60 0.65 67 46 0
0.65 0.70 83 37 0
0.70 0.71 16 13 0
0.71 0.72 11 9 0
0.72 0.73 17 12 0
0.73 0.74 23 7 0
0.74 0.75 26 3 0
0.75 0.76 28 3 0
0.76 0.77 30 4 0
0.77 0.78 20 2 0
0.78 0.79 19 1 0
0.79 0.80 20 5 0
0.80 0.81 37 1 0
0.81 0.82 20 5 0
0.82 0.83 28 1 0
0.83 0.84 32 5 0
0.84 0.85 27 1 0
0.85 0.86 40 1 0
0.86 0.87 36 0 0
0.87 0.88 33 4 0
0.88 0.89 38 2 0
0.89 0.90 43 3 0
0.90 0.91 50 19 0
0.91 0.92 43 42 0
0.92 0.93 42 51 0
0.93 0.94 73 111 0
0.94 0.95 120 305 0
0.95 0.96 0 416 112
0.96 0.97 0 627 167
0.97 0.98 0 1332 178
0.98 0.99 1 2429 214
0.99 1.00 0 5479 460
1.00 1.01 0 5457 301
1.01 1.02 0 2157 134
1.02 1.03 0 1128 93
1.03 1.04 0 663 47
1.04 1.05 0 471 35
1.05 1.06 22 190 0
1.06 1.07 9 86 0
1.07 1.08 4 15 0
1.08 1.09 5 6 0
1.09 1.10 2 1 0
1.10 1.11 4 2 0
1.11 1.12 1 2 0
1.12 1.13 0 0 0
1.13 1.14 0 0 0
1.14 1.15 0 0 0
1.15 1.16 0 0 0
1.16 1.17 0 0 0
1.17 1.18 0 0 0
1.18 1.19 0 0 0
1.19 1.20 0 0 0
1.20 1.25 0 0 0
1.25 1.30 0 0 0
1.30 1.35 0 0 0
1.35 1.40 0 0 0
Histogram of number of parts in accepted summed partials
1 2 3 4 5
124 16118 5483 903 267
================================================
Normal probability analysis of anomalous differences
====== Anomalous differences ======
Number Slope Intercept
All data: 1 2.344 -0.020
Data within expected delta 0.90: 4550 1.913 -0.028
================================================
Normal probability analysis, by run & partiality
====== Run number: 1, fulls ======
Number Slope Intercept
All data: 2 1.074 -1.021
Data within expected delta 0.90: 2 1.074 -1.021
====== Run number: 1, summed partials ======
Number Slope Intercept
All data: 13574 1.110 0.007
Data within expected delta 0.90: 8578 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 4.9544 5.3229 0.0000 1.5416 1.5445
Scala: ** Normal termination **
Times: User: 9.6s System: 0.2s Elapsed: 0:10
TRUNCATE
1###############################################################
###############################################################
###############################################################
### CCP4 4.2: TRUNCATE version 4.2 : 20/08/02##
###############################################################
User: mgwt Run date: 19/ 5/03 Run time:12:19:06
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_11_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 = 8930
* 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_11_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 8930 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 | * * * *
* | *
* -52+ *
1 | *
|
| *
| *
|
| *
-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 2.2879
LSQ Line Gradient = -22.104712
Uncertainty in Gradient = 0.1140E+01
X Intercept = -0.3335E+01
Uncertainty in Intercept = 0.7596E-01
For a wilson plot B = - gradient
SCALE = exp( - intercept).
Least squares straight line gives: B = 22.105 SCALE = 28.07167
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 1641.5 44.3 36 41
2 0.00526 0.00934 10.35 1308.9 33.8 48 52
3 0.00934 0.01343 8.63 1835.7 47.6 67 74
4 0.01343 0.01751 7.56 1019.4 27.7 82 85
5 0.01751 0.02160 6.80 904.4 25.7 91 94
6 0.02160 0.02569 6.24 852.5 23.6 94 96
7 0.02569 0.02977 5.80 702.6 21.9 110 112
8 0.02977 0.03386 5.43 876.4 28.3 117 122
9 0.03386 0.03795 5.13 934.3 30.0 120 122
10 0.03795 0.04203 4.88 1391.6 44.4 123 125
11 0.04203 0.04612 4.66 1275.6 41.9 157 161
12 0.04612 0.05020 4.46 1591.3 51.2 119 120
13 0.05020 0.05429 4.29 1209.5 39.0 156 158
14 0.05429 0.05838 4.14 1257.3 40.6 147 148
15 0.05838 0.06246 4.00 1390.7 45.2 180 184
16 0.06246 0.06655 3.88 1258.2 40.8 138 141
17 0.06655 0.07063 3.76 1016.6 34.6 195 196
18 0.07063 0.07472 3.66 909.2 31.0 156 159
19 0.07472 0.07881 3.56 978.7 33.0 195 198
20 0.07881 0.08289 3.47 949.1 31.8 174 176
21 0.08289 0.08698 3.39 900.6 30.4 194 196
22 0.08698 0.09107 3.31 802.0 28.6 188 192
23 0.09107 0.09515 3.24 830.5 29.5 200 205
24 0.09515 0.09924 3.17 650.9 25.1 219 224
25 0.09924 0.10332 3.11 609.5 23.1 183 190
26 0.10332 0.10741 3.05 515.1 21.2 206 209
27 0.10741 0.11150 2.99 494.1 20.9 235 242
28 0.11150 0.11558 2.94 397.1 19.5 190 196
29 0.11558 0.11967 2.89 399.4 19.8 235 241
30 0.11967 0.12376 2.84 340.7 19.1 225 231
31 0.12376 0.12784 2.80 365.1 19.4 219 226
32 0.12784 0.13193 2.75 319.0 18.8 248 253
33 0.13193 0.13601 2.71 303.3 18.7 224 229
34 0.13601 0.14010 2.67 314.3 18.9 226 231
35 0.14010 0.14419 2.63 303.7 18.7 266 275
36 0.14419 0.14827 2.60 248.1 18.0 237 240
37 0.14827 0.15236 2.56 303.9 19.1 258 263
38 0.15236 0.15644 2.53 223.4 17.4 246 251
39 0.15644 0.16053 2.50 227.5 17.7 256 260
40 0.16053 0.16462 2.46 237.2 17.7 271 275
41 0.16462 0.16870 2.43 223.2 17.6 252 256
42 0.16870 0.17279 2.41 219.9 18.1 274 275
43 0.17279 0.17688 2.38 216.0 18.0 279 285
44 0.17688 0.18096 2.35 180.2 16.9 270 276
45 0.18096 0.18505 2.32 161.9 17.0 260 265
46 0.18505 0.18913 2.30 185.0 18.1 283 286
47 0.18913 0.19322 2.27 167.3 19.8 281 324
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 39.1 33.2 36.9 36.3 34.1 38.4 36.9 36.0 39.0 34.0 37.3 35.8 36.5 36.5 40.2 35.3
2 0.00526 10.35 48 37.8 36.3 38.3 36.0 39.5 34.7 36.8 37.5 38.0 36.5 37.0 37.2 38.8 34.9 37.4 37.0
3 0.00934 8.63 67 37.6 36.6 36.9 37.3 35.7 38.6 35.8 38.7 38.3 35.9 36.9 37.4 35.7 38.4 36.7 37.3
4 0.01343 7.56 82 31.8 34.4 31.7 34.2 34.0 32.0 32.1 33.7 32.7 33.3 33.1 33.0 34.4 31.7 31.7 33.4
5 0.01751 6.80 91 33.7 33.3 33.2 33.9 33.3 33.9 33.8 33.3 32.9 34.4 33.4 33.8 30.9 36.1 33.0 33.8
6 0.02160 6.24 94 31.7 32.2 31.0 32.7 29.4 34.4 33.0 30.7 31.0 32.8 31.5 32.4 30.0 34.3 31.8 32.0
7 0.02569 5.80 110 29.1 28.3 30.2 27.5 29.8 27.7 26.9 30.0 29.7 27.8 28.0 29.4 27.1 30.4 27.1 29.1
8 0.02977 5.43 117 29.6 26.9 29.0 27.8 28.2 28.5 27.3 29.8 28.0 28.8 29.0 27.6 29.4 27.4 27.7 28.7
9 0.03386 5.13 120 28.0 26.8 29.2 25.9 28.9 25.7 27.7 27.1 26.4 28.2 27.5 27.3 25.8 28.8 26.9 27.6
10 0.03795 4.88 123 30.6 30.0 31.9 28.9 30.0 30.6 31.6 29.2 30.2 30.5 29.9 30.7 31.1 29.5 31.0 30.1
11 0.04203 4.66 157 27.8 29.2 28.1 28.8 27.7 29.3 29.3 27.6 28.6 28.4 28.4 28.5 28.4 28.6 29.3 28.2
12 0.04612 4.46 119 29.7 28.7 29.5 29.1 29.5 28.9 28.7 29.8 28.7 29.9 30.3 28.1 28.8 29.7 29.2 29.3
13 0.05020 4.29 156 25.7 29.1 26.2 28.4 28.3 26.6 26.7 28.1 28.0 26.9 27.0 27.8 26.1 28.9 26.8 27.6
14 0.05429 4.14 147 28.6 26.4 28.3 26.9 27.7 27.5 26.4 28.6 27.0 28.4 26.5 29.0 28.5 26.8 25.0 28.6
15 0.05838 4.00 180 28.8 28.6 30.0 27.5 27.7 29.7 29.0 28.2 28.6 28.8 28.4 28.9 30.6 26.4 28.7 28.7
16 0.06246 3.88 138 28.4 28.2 27.3 29.1 27.4 29.1 29.3 27.3 26.8 29.6 28.1 28.5 27.4 29.1 27.6 28.5
17 0.06655 3.76 195 24.6 25.2 25.7 24.0 25.3 24.4 26.3 23.6 23.5 26.5 23.6 26.2 25.5 24.2 23.5 25.4
18 0.07063 3.66 156 25.8 25.0 26.1 24.7 25.4 25.4 28.5 23.0 26.8 24.1 25.1 25.7 24.7 26.1 29.9 24.2
19 0.07472 3.56 195 25.2 25.4 25.1 25.4 23.8 26.5 25.3 25.2 25.9 24.7 26.3 24.3 25.5 25.0 26.8 24.7
20 0.07881 3.47 174 25.4 26.3 25.4 26.2 25.5 26.2 25.6 26.0 26.2 25.4 25.7 25.9 26.1 25.6 25.9 25.8
21 0.08289 3.39 194 26.3 27.0 26.1 27.1 26.3 27.0 25.8 27.5 25.9 27.3 26.1 27.1 24.7 29.2 24.6 27.3
22 0.08698 3.31 188 23.5 22.7 23.5 22.8 21.5 24.6 23.1 23.2 22.7 23.7 22.8 23.6 23.1 23.2 22.3 23.5
23 0.09107 3.24 200 22.7 24.3 23.5 23.6 22.1 24.9 23.0 23.9 24.1 23.0 23.7 23.4 22.8 24.4 23.8 23.4
24 0.09515 3.17 219 22.7 22.9 23.6 22.0 23.5 22.0 21.7 24.1 20.8 24.7 21.4 24.1 23.1 22.5 18.6 24.3
25 0.09924 3.11 183 22.6 21.4 23.7 20.5 24.7 19.7 20.3 24.5 22.3 21.7 22.0 22.0 22.3 21.8 20.5 22.6
26 0.10332 3.05 206 20.9 20.8 21.1 20.5 20.2 21.4 19.2 22.3 21.3 20.4 20.5 21.1 23.1 18.6 19.3 21.3
27 0.10741 2.99 235 19.4 22.8 20.4 21.8 21.5 20.8 22.9 19.8 21.1 21.3 21.2 21.2 19.7 22.5 22.7 20.7
28 0.11150 2.94 190 17.5 18.5 18.2 17.6 17.7 18.2 19.3 16.8 17.8 18.2 17.5 18.5 18.8 16.8 18.4 17.8
29 0.11558 2.89 235 17.3 18.1 17.5 17.8 19.1 16.5 16.9 18.5 16.8 18.4 17.3 18.0 18.2 17.2 15.4 18.3
30 0.11967 2.84 225 16.5 16.0 17.0 15.7 15.3 17.3 15.5 17.2 16.1 16.4 16.9 15.7 15.5 17.1 15.9 16.4
31 0.12376 2.80 219 16.6 16.9 17.5 16.0 16.4 17.1 16.5 17.0 16.9 16.6 17.0 16.4 16.8 16.7 16.9 16.6
32 0.12784 2.75 248 13.9 16.3 14.5 15.7 14.4 15.9 16.3 14.2 15.8 14.5 15.1 15.2 15.5 14.9 17.1 14.6
33 0.13193 2.71 224 14.5 14.2 14.3 14.4 13.7 14.9 15.5 13.0 14.4 14.3 14.1 14.7 14.2 14.5 15.2 14.0
34 0.13601 2.67 226 13.4 15.9 13.5 15.6 12.8 16.4 16.2 13.5 13.8 15.4 14.5 14.8 16.0 13.1 15.1 14.5
35 0.14010 2.63 266 15.3 14.4 15.3 14.4 15.6 14.1 15.4 14.3 14.6 15.1 14.6 15.0 15.0 14.6 15.0 14.8
36 0.14419 2.60 237 12.5 12.9 12.9 12.4 13.0 12.2 13.0 12.3 13.4 11.9 13.3 12.1 12.1 13.4 14.3 12.1
37 0.14827 2.56 258 13.9 14.3 13.8 14.4 14.2 14.0 14.9 13.0 14.8 13.3 14.7 13.5 14.1 14.1 16.1 13.3
38 0.15236 2.53 246 10.5 12.3 11.3 11.4 12.2 10.5 12.4 10.2 11.4 11.3 11.4 11.3 12.4 10.3 12.4 10.9
39 0.15644 2.50 256 11.3 12.6 11.4 12.5 10.8 12.9 11.5 12.3 12.1 11.9 12.1 11.9 12.6 11.4 11.7 12.1
40 0.16053 2.46 271 11.7 12.2 11.9 11.9 11.8 12.1 12.7 11.1 13.1 10.9 12.5 11.4 11.6 12.2 14.7 11.1
41 0.16462 2.43 252 11.1 12.1 11.1 12.0 11.4 11.7 11.9 11.3 11.3 11.9 11.7 11.5 12.8 10.5 11.7 11.6
42 0.16870 2.41 274 10.6 11.1 10.9 10.8 10.9 10.8 10.8 10.9 10.3 11.4 10.8 10.9 11.2 10.4 10.3 11.1
43 0.17279 2.38 279 10.4 11.3 10.5 11.2 10.5 11.1 11.6 10.0 10.6 11.0 10.5 11.1 10.2 11.4 11.2 10.7
44 0.17688 2.35 270 9.8 10.3 9.7 10.4 9.6 10.7 10.6 9.4 10.4 9.7 10.0 10.1 10.8 9.1 10.8 9.7
45 0.18096 2.32 260 9.7 8.1 9.4 8.5 8.1 9.8 8.8 9.2 8.9 9.1 9.4 8.5 8.8 9.2 9.1 8.9
46 0.18505 2.30 283 8.8 9.9 9.0 9.7 9.4 9.4 10.2 8.7 9.8 9.0 9.6 9.2 9.1 9.8 10.9 8.9
47 0.18913 2.27 281 8.5 7.9 8.2 8.2 8.9 7.7 8.0 8.4 8.0 8.4 8.1 8.3 8.7 7.8 7.6 8.4
Totals: 8930 18.7 18.9 18.7 18.8 18.6 18.9 19.0 18.6 18.7 18.9 18.7 18.9 18.9 18.7 18.8 18.8
Amplitudes will be scaled by 5.298 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 = 8930
* 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 = 8930
Number of terms output = 8930
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) :
8930 8.9 18.0 25.9 33.0 39.3 45.6 50.5 54.9 59.4 63.1 2.00 5.98 23.50 0.06 0.00
$$
">For inline graphs use a Java browser
Cumulative Intensity Distribution
Mean Amplitude vs. Resolution
TOTALS 8930 1717.90 73.33 23.43 18.78 182.90 5.98 30.59 37.52
Minimum F = 15.931
with SD = 4.612
Maximum F = 954.680
with SD = 23.371
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: 0.00 180.41 189.62 182.90
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 1029
number overall reflections 8930
TRUNCATE: Normal termination
Times: User: 0.9s System: 0.0s Elapsed: 0:01
***************************************************************************
* Information from CCP4Interface script
***************************************************************************
Renaming file /y/people/mgwt/work/2003test_11_4_mtz_Hg.tmp to
/y/people/mgwt/TEST/hg_a_1to84_h3_scala2.mtz
***************************************************************************
#CCP4I TERMINATION STATUS 1
#CCP4I TERMINATION TIME 19 May 2003 12:19:07
#CCP4I TERMINATION OUTPUT_FILES /y/people/mgwt/TEST/hg_a_1to84_h3_sorted.mtz 2003test /y/people/mgwt/TEST/2003test_11.scala 2003test /y/people/mgwt/TEST/2003test_11_rogues.log 2003test /y/people/mgwt/TEST/2003test_11_normplot.xmgr 2003test /y/people/mgwt/TEST/2003test_11_anomplot.xmgr 2003test /y/people/mgwt/TEST/2003test_11_surface_plot.plt 2003test
#CCP4I MESSAGE Task completed successfully