#CCP4I VERSION CCP4Interface 1.3.9
#CCP4I SCRIPT LOG scala
#CCP4I DATE 12 Jun 2003 13:48:45
#CCP4I USER mgwt
#CCP4I PROJECT 2003test
#CCP4I JOB_ID 15
#CCP4I SCRATCH /tmp/mgwt
#CCP4I HOSTNAME bragg3
#CCP4I PID 5155
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### CCP4 4.2: Scala version 4.2 : ##
###############################################################
User: mgwt Run date: 12/ 6/03 Run time:13:48:45
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_h32.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 = H32 (number 155)
* 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: H32 (155) Point group: 321 Laue group: 3barm
Asymmetric unit: [321] hkl:h>=0, k>=0 with k<=h for all l. If h = k l>=0
Original indices for reflection hkl with symmetry number ISYM
Bijvoet positive
ISYM ISYM ISYM
ISYM 1 +h,+k,+l 5 +k,-h-k,+l 9 +h,-h-k,-l
ISYM 3 -h-k,+h,+l 7 +k,+h,-l 11 -h-k,+k,-l
Bijvoet negative
ISYM ISYM ISYM
ISYM 2 -h,-k,-l 6 -k,+h+k,-l 10 -h,+h+k,+l
ISYM 4 +h+k,-h,-l 8 -k,-h,+l 12 +h+k,-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_h32.mtz HKLOUT /y/people/mgwt/work/2003test_15_1_mtz.tmp SCALES /y/peo
ple/mgwt/TEST/2003test_15.scala ROGUES /y/people/mgwt/TEST/2003test_15_rogues.log NORMPLOT /y/people/mgwt/TEST/2003test_15_normplo
t.xmgr ANOMPLOT /y/people/mgwt/TEST/2003test_15_anomplot.xmgr PLOT /y/people/mgwt/TEST/2003test_15_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 0.054 0.054 0.155 0.017 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 0.9980 1.0275 1.0400 1.0009 0.9624 0.9934 1.0666 1.0918
===== Cycle 1 =====
Residual Sum( w Del**2) = 0.139E+06, restraint residual = 0.00 , total residual = 0.217E+06
Sum( w Del**2) / (m-n) = 7.392
2 eigenvalues filtered out, smallest = -0.909E-10, smallest filtered = 0.629E-10 Damping factor = 0.000
18849 observations used from 3857 independent reflections
Whole reflections rejected (all observations):
768 too weak
0 outliers
B-factors normalised on point 9 in run 1
Mean and maximum shift/sd : 0.985 4.770 (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 : -0.425 -0.689 -0.495 -0.198 -0.561 -0.860 -0.075 -0.530 0.072 0.000
New value: -0.425 -0.689 -0.495 -0.198 -0.561 -0.860 -0.075 -0.530 0.072 1.000
Error : 0.239 0.193 0.170 0.173 0.168 0.180 0.173 0.176 0.158 0.020
Number : 2791 5127 5758 5747 5692 5666 5689 5149 3108 3982
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 1.040 1.001 0.962 0.993 1.067 1.092 0.000 0.000
Shift : -0.015 0.010 0.015 0.040 0.068 0.057 -0.029 -0.014 -0.001 -0.001
New value: 0.983 1.038 1.055 1.041 1.031 1.050 1.038 1.078 -0.001 -0.001
Error : 0.021 0.021 0.022 0.020 0.021 0.020 0.019 0.013 0.003 0.003
Number : 6341 8161 8134 8081 8029 7505 6586 4284 18849 18849
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 -0.001 -0.001 0.003 0.000 -0.001
New value: 0.000 -0.002 0.001 0.000 0.000 -0.001 -0.001 0.003 0.000 -0.001
Error : 0.003 0.002 0.003 0.003 0.003 0.003 0.002 0.002 0.003 0.003
Number : 18849 18849 18849 18849 18849 18849 18849 18849 18849 18849
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 0.002 -0.001 -0.003 0.000 0.001 0.002
New value: 0.000 0.001 0.001 -0.001 0.002 -0.001 -0.003 0.000 0.001 0.002
Error : 0.003 0.003 0.002 0.002 0.002 0.002 0.002 0.003 0.003 0.003
Number : 18849 18849 18849 18849 18849 18849 18849 18849 18849 18849
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 0.003 -0.002 0.002 -0.002 -0.003 0.000 0.000 0.002 0.001
New value: 0.000 0.003 -0.002 0.002 -0.002 -0.003 0.000 0.000 0.002 0.001
Error : 0.003 0.003 0.002 0.002 0.002 0.002 0.003 0.002 0.002 0.003
Number : 18849 18849 18849 18849 18849 18849 18849 18849 18849 18849
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 : 0.002 -0.002 -0.003 -0.001 0.001 -0.003 -0.003 0.000 0.002 0.003
New value: 0.002 -0.002 -0.003 -0.001 0.001 -0.003 -0.003 0.000 0.002 0.003
Error : 0.003 0.003 0.002 0.002 0.002 0.002 0.002 0.002 0.002 0.002
Number : 18849 18849 18849 18849 18849 18849 18849 18849 18849 18849
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 0.001 -0.002 -0.004 0.000 -0.005
New value: 0.000 0.001 -0.002 -0.004 0.000 -0.005
Error : 0.002 0.002 0.002 0.002 0.002 0.002
Number : 18849 18849 18849 18849 18849 18849
FORMATTED UNKNOWN file opened on unit 1
Logical name: SCALES, Filename: /y/people/mgwt/TEST/2003test_15.scala
===== Cycle 2 =====
Residual Sum( w Del**2) = 0.522E+05, restraint residual = 0.169E+09, total residual = 0.116E+06
Sum( w Del**2) / (m-n) = 3.420
2 eigenvalues filtered out, smallest = 0.121E-04, smallest filtered = 0.922E-04 Damping factor = 0.000
15340 observations used from 3162 independent reflections
Whole reflections rejected (all observations):
768 too weak
695 outliers
B-factors normalised on point 9 in run 1
Mean and maximum shift/sd : 0.426 2.033 (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: -0.425 -0.689 -0.495 -0.198 -0.561 -0.860 -0.075 -0.530 0.072 1.000
Shift : 0.198 -0.046 -0.034 0.220 0.019 0.108 0.085 -0.011 0.001 0.000
New value: -0.227 -0.735 -0.529 0.022 -0.542 -0.752 0.010 -0.541 0.073 1.000
Error : 0.183 0.149 0.134 0.135 0.134 0.144 0.136 0.135 0.118 0.016
Number : 2258 4150 4693 4678 4620 4562 4600 4224 2575 3241
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: 0.983 1.038 1.055 1.041 1.031 1.050 1.038 1.078 -0.001 -0.001
Shift : -0.019 -0.021 0.001 -0.017 -0.019 0.007 -0.029 -0.004 0.000 0.000
New value: 0.964 1.017 1.056 1.024 1.012 1.057 1.010 1.074 -0.001 0.000
Error : 0.017 0.016 0.018 0.016 0.016 0.016 0.014 0.011 0.002 0.002
Number : 5150 6639 6628 6564 6494 6082 5388 3533 15340 15340
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 -0.001 -0.001 0.003 0.000 -0.001
Shift : 0.000 0.001 0.000 0.000 0.000 0.000 0.001 0.000 -0.001 0.000
New value: 0.000 -0.002 0.001 -0.001 0.000 -0.001 0.000 0.002 -0.001 -0.001
Error : 0.002 0.002 0.002 0.002 0.002 0.002 0.002 0.002 0.002 0.002
Number : 15340 15340 15340 15340 15340 15340 15340 15340 15340 15340
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 0.002 -0.001 -0.003 0.000 0.001 0.002
Shift : 0.000 0.000 0.000 0.001 0.000 0.000 0.001 0.000 0.000 0.000
New value: 0.000 0.001 0.001 0.000 0.001 -0.001 -0.001 0.001 0.001 0.002
Error : 0.002 0.002 0.002 0.002 0.002 0.002 0.002 0.002 0.002 0.002
Number : 15340 15340 15340 15340 15340 15340 15340 15340 15340 15340
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 0.003 -0.002 0.002 -0.002 -0.003 0.000 0.000 0.002 0.001
Shift : 0.000 -0.001 0.000 0.000 0.001 0.000 0.001 -0.001 0.000 0.000
New value: 0.000 0.002 -0.001 0.001 -0.002 -0.003 0.001 0.000 0.002 0.000
Error : 0.002 0.002 0.002 0.001 0.002 0.002 0.002 0.002 0.002 0.002
Number : 15340 15340 15340 15340 15340 15340 15340 15340 15340 15340
Parameter: Y1.33 Y1.34 Y1.35 Y1.36 Y1.37 Y1.38 Y1.39 Y1.40 Y1.41 Y1.42
Old value: 0.002 -0.002 -0.003 -0.001 0.001 -0.003 -0.003 0.000 0.002 0.003
Shift : -0.001 0.000 0.001 0.000 0.001 -0.001 0.000 0.001 -0.002 -0.001
New value: 0.001 -0.002 -0.002 -0.002 0.002 -0.004 -0.003 0.000 0.000 0.002
Error : 0.002 0.002 0.002 0.001 0.001 0.001 0.001 0.002 0.002 0.002
Number : 15340 15340 15340 15340 15340 15340 15340 15340 15340 15340
Parameter: Y1.43 Y1.44 Y1.45 Y1.46 Y1.47 Y1.48
Old value: 0.000 0.001 -0.002 -0.004 0.000 -0.005
Shift : 0.000 -0.002 0.000 0.001 0.000 0.001
New value: 0.000 -0.001 -0.002 -0.003 -0.001 -0.004
Error : 0.002 0.002 0.002 0.002 0.002 0.002
Number : 15340 15340 15340 15340 15340 15340
===== Cycle 3 =====
Residual Sum( w Del**2) = 0.522E+05, restraint residual = 0.123E+09, total residual = 0.116E+06
Sum( w Del**2) / (m-n) = 3.418
2 eigenvalues filtered out, smallest = 0.120E-04, smallest filtered = 0.828E-04 Damping factor = 0.000
15352 observations used from 3166 independent reflections
Whole reflections rejected (all observations):
768 too weak
691 outliers
B-factors normalised on point 9 in run 1
Mean and maximum shift/sd : 0.052 0.237 (parameter 18 K1.9.1 )
=== 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: -0.227 -0.735 -0.529 0.022 -0.542 -0.752 0.010 -0.541 0.073 1.000
Shift : -0.012 0.021 0.006 -0.004 0.022 0.018 0.000 -0.031 0.004 0.000
New value: -0.239 -0.714 -0.523 0.018 -0.519 -0.734 0.010 -0.573 0.077 1.000
Error : 0.183 0.149 0.133 0.135 0.133 0.144 0.136 0.134 0.118 0.016
Number : 2260 4152 4694 4681 4623 4565 4608 4231 2576 3244
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: 0.964 1.017 1.056 1.024 1.012 1.057 1.010 1.074 -0.001 0.000
Shift : 0.004 0.000 0.001 0.003 0.002 0.004 -0.001 0.003 0.000 0.000
New value: 0.967 1.017 1.057 1.028 1.014 1.060 1.008 1.076 -0.001 0.000
Error : 0.017 0.017 0.018 0.016 0.016 0.017 0.014 0.011 0.002 0.002
Number : 5152 6642 6631 6567 6501 6088 5395 3538 15352 15352
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 -0.001 0.000 -0.001 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 -0.001 0.001 0.000 0.000 -0.001 0.000 0.002 -0.001 -0.001
Error : 0.002 0.002 0.002 0.002 0.002 0.002 0.002 0.002 0.002 0.002
Number : 15352 15352 15352 15352 15352 15352 15352 15352 15352 15352
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 0.001 -0.001 -0.001 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 0.001 0.001 0.000 0.001 -0.001 -0.001 0.001 0.001 0.002
Error : 0.002 0.002 0.002 0.002 0.002 0.002 0.002 0.002 0.002 0.002
Number : 15352 15352 15352 15352 15352 15352 15352 15352 15352 15352
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 0.002 -0.001 0.001 -0.002 -0.003 0.001 0.000 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: 0.000 0.002 -0.001 0.001 -0.002 -0.003 0.001 0.000 0.002 0.000
Error : 0.002 0.002 0.002 0.001 0.002 0.002 0.002 0.002 0.002 0.002
Number : 15352 15352 15352 15352 15352 15352 15352 15352 15352 15352
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 -0.002 -0.002 0.002 -0.004 -0.003 0.000 0.000 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: 0.001 -0.002 -0.002 -0.002 0.002 -0.004 -0.003 0.001 0.000 0.002
Error : 0.002 0.002 0.002 0.001 0.001 0.001 0.001 0.002 0.002 0.002
Number : 15352 15352 15352 15352 15352 15352 15352 15352 15352 15352
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 -0.004
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 -0.004
Error : 0.002 0.002 0.002 0.002 0.002 0.002
Number : 15352 15352 15352 15352 15352 15352
Final scale factors
************************************************************************************************************************
Final scale factors:
====================
============ Run 1 =============
Relative B-factors:
1 2 3 4 5 6 7 8 9
B-smooth: -0.3 -0.6 -0.5 -0.1 -0.5 -0.6 -0.1 -0.4 0.0
B-factor: -0.2 -0.7 -0.5 0.0 -0.5 -0.7 0.0 -0.6 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
0.991 0.984 1.014 1.042 1.031 1.026 1.039 1.033
1.000 0.967 1.017 1.057 1.028 1.014 1.060 1.008
(0.016) (0.017) (0.017) (0.018) (0.016) (0.016) (0.017) (0.014)
Rotation 0.00 10.00 20.00 30.00 40.00 50.00 60.00 70.00
9
1.057
1.076
(0.011)
Rotation 80.00
Spherical harmonic expansion coefficients in SECONDARY beam frame
-0.001 0.000 0.000 -0.001 0.001 0.000 0.000 -0.001 0.000 0.002
-0.001 -0.001 0.000 0.001 0.001 0.000 0.001 -0.001 -0.001 0.001
0.001 0.002 0.000 0.002 -0.001 0.001 -0.002 -0.003 0.001 0.000
0.002 0.000 0.001 -0.002 -0.002 -0.002 0.002 -0.004 -0.003 0.001
0.000 0.002 0.000 -0.001 -0.002 -0.003 -0.001 -0.004
(Q)QOPEN: file opened on unit 2 Status: UNKNOWN
Logical Name: PLOT Filename: /y/people/mgwt/TEST/2003test_15_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 = 2126.
Outliers with two observations will be kept
===========================
Normal probability analysis
====== Run number: 1, Fulls ======
Number Slope Intercept
All data: 9 1.754 -1.756
Data within expected delta 0.90: 5 1.589 -1.631
====== Run number: 1, Partials ======
Number Slope Intercept
All data: 21865 1.618 0.012
Data within expected delta 0.90: 13817 1.550 0.016
Update of SDcorrection parameters:
Fulls Partials
initial values: 1.0000 0.0000 0.0200 1.0000 0.0000 0.0200
changed to: 1.5893 1.5501
==========================================
Average Intensities in 4(sin theta/lambda)**2 bins
N 1/resol^2 Mn(I/Eps)
1 0.0116 1335.
2 0.0296 917.
3 0.0487 1344.
4 0.0680 1125.
5 0.0874 880.
6 0.1067 537.
7 0.1260 350.
8 0.1454 293.
9 0.1648 234.
10 0.1839 183.
================================================================================
================================================================================
================================================================================
------ Final Pass for statistics of merging ------
================================================================================
================================================================================
================================================================================
FORMATTED UNKNOWN file opened on unit 15
Logical name: ROGUES, Filename: /y/people/mgwt/TEST/2003test_15_rogues.log
FORMATTED UNKNOWN file opened on unit 9
Logical name: ANOMPLOT, Filename: /y/people/mgwt/TEST/2003test_15_anomplot.xmgr
FORMATTED UNKNOWN file opened on unit 8
Logical name: NORMPLOT, Filename: /y/people/mgwt/TEST/2003test_15_normplot.xmgr
********************************************************************************
********************************************************************************
Statistics for all datasets
(Q)QOPEN: file opened on unit 2 Status: UNKNOWN
Logical Name: HKLOUT Filename: /y/people/mgwt/work/2003test_15_1_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 = 4894
* 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 = H32 (number 155)
Number of observations read : 57725
Number of unique reflections read : 4953
Number of observations output : 4894
Number of outliers rejected : 42
Number of observations rejected on Emax limit : 0
Number of observations outside resolution limits : 0
Number of outliers rejected between I+ & I- : 33
(observations outside resolution limits are omitted from the output file)
Statistics below are accumulated from:- 4625 unique reflections, 22622 observations
(of which 9 are fully recorded, 22613 are summed partials, 0 are scaled partials)
this excludes 186 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 1.00 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 1.02
5.08 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 1.01 1.01 1.01 1.01 1.02
4.15 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 1.01 1.01 1.02 1.02
3.59 1.00 1.00 1.00 1.00 1.00 1.01 1.01 1.00 1.01 1.01 1.01 1.01 1.01 1.02 1.02 1.02 1.02 1.03
3.21 1.01 1.00 1.00 1.01 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 1.03
2.93 1.00 1.01 1.01 1.01 1.01 1.01 1.01 1.02 1.02 1.02 1.02 1.02 1.02 1.03 1.03 1.03 1.03 1.04
2.72 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 1.04 1.04 1.04 1.04
2.54 1.01 1.01 1.01 1.01 1.02 1.02 1.03 1.02 1.03 1.03 1.03 1.03 1.04 1.04 1.04 1.04 1.04 1.05
2.39 1.02 1.02 1.01 1.02 1.02 1.02 1.03 1.03 1.03 1.03 1.04 1.04 1.04 1.04 1.05 1.05 1.06 1.05
2.27 1.01 1.02 1.02 1.02 1.03 1.03 1.04 1.03 1.04 1.04 1.05 1.04 1.05 1.05 1.05 1.05 1.05 1.06
Overall 1.01 1.01 1.01 1.01 1.01 1.02 1.02 1.02 1.02 1.02 1.02 1.02 1.03 1.03 1.03 1.04 1.04 1.04
Rotation 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36
dmax
7.18 1.01 1.02 1.02 1.02 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
5.08 1.02 1.02 1.02 1.03 1.03 1.03 1.03 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.03 1.03 1.03
4.15 1.02 1.03 1.03 1.03 1.03 1.03 1.04 1.04 1.03 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04
3.59 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 1.04 1.04
3.21 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.05 1.04 1.04 1.04 1.04 1.04 1.05 1.05 1.05
2.93 1.04 1.04 1.04 1.05 1.05 1.04 1.05 1.05 1.05 1.05 1.05 1.04 1.05 1.05 1.05 1.05 1.05 1.05
2.72 1.04 1.05 1.05 1.05 1.05 1.05 1.05 1.05 1.05 1.05 1.05 1.05 1.05 1.05 1.05 1.05 1.05 1.06
2.54 1.05 1.05 1.05 1.05 1.05 1.05 1.05 1.05 1.05 1.05 1.05 1.05 1.05 1.05 1.05 1.05 1.06 1.06
2.39 1.05 1.05 1.05 1.06 1.06 1.06 1.05 1.05 1.05 1.05 1.05 1.05 1.05 1.05 1.05 1.06 1.06 1.06
2.27 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.05 1.05 1.05 1.05 1.05 1.05 1.06 1.06 1.06 1.06 1.07
Overall 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 1.05 1.05 1.05 1.05 1.05
Rotation 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54
dmax
7.18 1.02 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 1.02 1.02
5.08 1.03 1.03 1.03 1.03 1.03 1.02 1.02 1.02 1.02 1.02 1.02 1.02 1.02 1.02 1.02 1.02 1.02 1.02
4.15 1.04 1.04 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
3.59 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 1.04
3.21 1.05 1.05 1.05 1.05 1.05 1.05 1.04 1.05 1.05 1.05 1.05 1.05 1.05 1.05 1.04 1.05 1.04 1.04
2.93 1.05 1.05 1.05 1.05 1.05 1.05 1.05 1.06 1.05 1.05 1.06 1.06 1.05 1.05 1.05 1.05 1.05 1.05
2.72 1.05 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06
2.54 1.06 1.06 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.06
2.39 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.08 1.08 1.08 1.08 1.08 1.08 1.08 1.08 1.08 1.07 1.07
2.27 1.07 1.07 1.08 1.08 1.08 1.08 1.08 1.09 1.08 1.09 1.09 1.09 1.09 1.09 1.08 1.08 1.08 1.08
Overall 1.05 1.05 1.05 1.06 1.06 1.06 1.05 1.06 1.06 1.05 1.06 1.06 1.06 1.06 1.06 1.06 1.05 1.05
Rotation 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72
dmax
7.18 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
5.08 1.03 1.02 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.02 1.02 1.03 1.02 1.03 1.03 1.03 1.03
4.15 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
3.59 1.04 1.04 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.04 1.03 1.04 1.04 1.04
3.21 1.04 1.04 1.04 1.03 1.04 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
2.93 1.05 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.03 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.05 1.04
2.72 1.05 1.05 1.05 1.04 1.04 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
2.54 1.06 1.05 1.05 1.05 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.05 1.05 1.06 1.05 1.06 1.06 1.05
2.39 1.06 1.06 1.05 1.05 1.05 1.04 1.04 1.04 1.04 1.04 1.05 1.05 1.06 1.06 1.06 1.06 1.06 1.06
2.27 1.07 1.06 1.06 1.05 1.05 1.04 1.04 1.04 1.04 1.05 1.05 1.05 1.06 1.06 1.07 1.06 1.07 1.06
Overall 1.05 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 1.05 1.05 1.05
Rotation 73 75 76 77 78 79 80 81 82 83 84
dmax
7.18 1.02 1.03 1.03 1.03 1.04 1.04 1.04 1.04 1.04 1.05 1.05
5.08 1.03 1.03 1.03 1.04 1.04 1.04 1.04 1.04 1.04 1.05 1.05
4.15 1.03 1.03 1.04 1.04 1.04 1.04 1.04 1.04 1.05 1.05 1.05
3.59 1.04 1.03 1.04 1.04 1.04 1.04 1.04 1.04 1.05 1.05 1.05
3.21 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.05 1.05 1.05
2.93 1.05 1.04 1.04 1.04 1.04 1.04 1.04 1.05 1.05 1.05 1.05
2.72 1.05 1.04 1.04 1.04 1.04 1.05 1.05 1.05 1.05 1.05 1.05
2.54 1.05 1.05 1.05 1.05 1.05 1.05 1.05 1.05 1.05 1.05 1.05
2.39 1.06 1.05 1.05 1.05 1.05 1.05 1.05 1.05 1.05 1.05 1.05
2.27 1.06 1.05 1.05 1.05 1.05 1.05 1.05 1.05 1.05 1.05 1.05
Overall 1.05 1.04 1.04 1.04 1.04 1.04 1.05 1.05 1.05 1.05 1.05
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 -0.371 1.0421 1.0253 22891 42
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 1781.4 122.2 9 21815 225.5 7.90 0.076 22622 42 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 0.042 0.042
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: 0.042 0.000 0.042 0.070 4009 1783. 122.2 14.6 119. 25.3 21824 4493 563 -0.008 6109
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 0.042 0.000 0.070 4009 1783. 122.2 14.6 118.8 21824 4493 563 -0.008 6109 -13.7
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 9 8 7 9 8 7 10 0 0 0 0 0 0 0
160 0 0 0 0 14 10 8 8 7 7 7 10 8 11 5 0 0 0 0 0
240 0 0 0 9 8 10 11 10 7 9 10 9 10 11 10 9 0 0 0 0
320 0 0 9 12 11 13 12 13 14 12 12 11 11 10 11 15 20 0 0 0
400 0 12 10 10 11 10 8 14 9 11 11 9 12 13 9 10 9 13 0 0
480 0 11 7 11 9 9 13 11 7 9 9 7 9 8 9 9 8 10 0 0
560 20 11 12 15 13 10 9 8 8 9 10 9 11 10 10 5 10 6 10 0
640 26 17 12 9 17 7 12 17 15 14 13 14 11 13 12 6 14 10 16 0
720 0 0 2 17 10 12 14 19 12 18 12 9 15 15 9 32 8 1 0 0
800 0 0 0 0 0 0 10 9 8 9 9 5 55 0 0 0 0 0 0 0
880 0 13 7 10 17 6 11 13 10 12 13 9 12 12 16 22 0 0 0 0
960 11 13 13 18 11 7 10 12 11 15 14 9 14 10 14 10 11 17 9 0
1040 41 9 12 9 9 9 9 7 9 11 9 9 11 15 12 12 10 7 6 0
1120 0 13 14 12 10 10 9 8 9 13 12 9 15 12 15 17 11 8 0 0
1200 0 10 10 12 10 11 10 12 12 12 11 13 14 11 11 10 9 9 0 0
1280 0 0 10 11 10 11 9 13 8 13 15 12 18 11 12 13 13 0 0 0
1360 0 0 0 7 9 9 10 9 8 10 11 10 9 12 12 12 0 0 0 0
1440 0 0 0 0 8 8 9 8 10 8 9 9 9 11 9 0 0 0 0 0
1520 0 0 0 0 0 0 9 9 10 9 10 8 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 -1 0 -1 0 -2 -4 0 0 0 0 0 0 0
160 0 0 0 0 -1 2 2 0 -1 0 0 0 -1 -3 2 0 0 0 0 0
240 0 0 0 0 0 0 -1 -1 0 1 3 2 1 -2 1 0 0 0 0 0
320 0 0 3 0 -1 -3 -1 -1 0 0 1 2 0 0 -1 3 4 0 0 0
400 0 -3 0 0 -2 -1 0 -2 -1 2 4 4 2 -1 1 1 2 3 0 0
480 0 -2 2 0 -3 -2 -4 -3 1 0 -1 0 -2 -2 -2 -2 0 3 0 0
560 0 -3 2 3 0 -3 4 1 2 1 0 1 0 2 2 0 1 2 -4 0
640 -9 -5 -2 5 1 -1 -1 2 -3 -1 0 3 2 4 6 2 -1 -5 4 0
720 0 0 1 4 3 -5 -6 -2 1 -3 -5 2 4 10 2 1 -8 -3 0 0
800 0 0 0 0 0 0 -3 -3 2 1 2 0 -22 0 0 0 0 0 0 0
880 0 -11 5 7 8 0 1 3 0 2 0 -1 -2 -6 -4 -8 0 0 0 0
960 1 -1 1 10 4 2 2 2 0 2 0 -1 -2 0 -4 -1 -2 2 -8 0
1040 5 -3 3 3 1 -1 -1 0 -2 -2 2 2 1 -3 -3 -3 0 0 0 0
1120 0 -5 1 1 -1 -2 -3 -2 -1 -3 0 1 -5 -5 -6 -5 -1 1 0 0
1200 0 -5 2 1 0 -1 2 3 4 1 -1 1 -2 -3 -2 -2 -1 -4 0 0
1280 0 0 5 3 1 0 2 3 3 0 0 1 -1 -1 -1 1 3 0 0 0
1360 0 0 0 0 1 0 2 2 2 0 0 1 1 2 2 4 0 0 0 0
1440 0 0 0 0 -1 1 0 0 0 -1 0 0 0 0 -3 0 0 0 0 0
1520 0 0 0 0 0 0 3 0 0 -1 1 -1 -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 29 85 115 266 114 80 20 0 0 0 0 0 0 0
160 0 0 0 0 23 106 143 146 152 302 160 140 145 96 22 0 0 0 0 0
240 0 0 0 42 129 138 137 150 135 283 145 139 132 139 117 40 0 0 0 0
320 0 0 37 108 116 115 127 123 131 257 133 123 125 115 112 88 28 0 0 0
400 0 18 82 97 98 112 104 119 117 242 114 111 109 105 87 81 52 6 0 0
480 0 51 83 84 91 88 97 92 99 192 95 99 97 85 70 42 34 10 0 0
560 8 55 59 67 67 76 73 79 82 164 73 84 70 62 41 32 14 4 4 0
640 16 33 39 46 54 48 53 56 57 114 61 56 46 38 24 14 6 6 4 0
720 0 0 6 14 20 32 30 31 37 73 33 32 19 7 5 4 2 1 0 0
800 0 0 0 0 0 0 4 11 17 33 15 6 4 0 0 0 0 0 0 0
880 0 1 4 12 19 26 35 33 33 69 33 27 27 23 17 8 0 0 0 0
960 16 32 37 45 45 53 51 52 59 113 55 50 47 40 46 36 13 9 4 0
1040 4 50 60 65 70 72 72 75 75 156 78 69 67 56 46 40 33 22 5 0
1120 0 60 73 79 86 92 93 100 101 192 97 90 82 71 70 62 46 24 0 0
1200 0 8 87 99 93 110 105 114 114 238 112 110 106 100 84 83 58 10 0 0
1280 0 0 36 107 114 116 129 131 128 261 127 124 113 108 104 88 32 0 0 0
1360 0 0 0 42 118 135 131 142 136 284 138 135 129 126 105 38 0 0 0 0
1440 0 0 0 0 26 99 140 150 149 301 141 150 127 98 24 0 0 0 0 0
1520 0 0 0 0 0 0 26 79 121 263 116 70 41 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 22891 4894 729 98.4 98.4 4.7 95.3 95.8 0.052 0.086 0.042 0.057 0.094
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 1.58930 0.00000 0.02000 1.55011 0.00000 0.02000
TOTALS:
0 -68. 33717. 4395. 9 -1.05 1.09 3126. 21815 0.01 1.02
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 11 1
-2.5 0 0
-2.0 11 1
-1.5 0 0
-1.0 33 3
-0.5 11 1
0.0 11 1
0.5 22 2
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 16
-3.0 0 44 *
-2.5 1 126 ***
-2.0 2 389 *********
-1.5 4 897 *********************
-1.0 9 1921 **********************************************
-0.5 15 3267 *******************************************************************************
0.0 19 4160 ****************************************************************************************************
0.5 19 4157 ****************************************************************************************************
1.0 15 3363 **********************************************************************************
1.5 9 1936 ***********************************************
2.0 5 1002 ************************
2.5 2 358 ********
3.0 0 107 **
3.5 0 39
4.0 0 16
4.5 0 5
5.0 0 2
5.5 0 1
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 4 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 0 627 166
0.97 0.98 0 1332 176
0.98 0.99 1 2424 214
0.99 1.00 0 5478 460
1.00 1.01 0 5456 300
1.01 1.02 0 2159 133
1.02 1.03 0 1128 93
1.03 1.04 0 661 47
1.04 1.05 0 472 35
1.05 1.06 22 190 0
1.06 1.07 9 85 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
121 16111 5483 902 265
================================================
Normal probability analysis of anomalous differences
====== Anomalous differences ======
Number Slope Intercept
All data: 1 3.160 -0.044
Data within expected delta 0.90: 2533 2.604 -0.072
================================================
Normal probability analysis, by run & partiality
====== Run number: 1, fulls ======
Number Slope Intercept
All data: 9 1.118 -1.119
Data within expected delta 0.90: 5 1.008 -1.039
====== Run number: 1, summed partials ======
Number Slope Intercept
All data: 21865 1.078 0.020
Data within expected delta 0.90: 13817 1.001 0.012
====== 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 1.5893 1.6020 0.0000 1.5501 1.5518
Scala: ** Normal termination **
Times: User: 6.8s System: 0.2s Elapsed: 0:08
TRUNCATE
1###############################################################
###############################################################
###############################################################
### CCP4 4.2: TRUNCATE version 4.2 : 20/08/02##
###############################################################
User: mgwt Run date: 12/ 6/03 Run time:13:48:53
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_15_1_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 = 4894
* 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 = H32 (number 155)
Reciprocal space symmetry
Space group: H32 (155) Point group: 321 Laue group: 3barm
Asymmetric unit: [321] hkl:h>=0, k>=0 with k<=h for all l. If h = k l>=0
Original indices for reflection hkl with symmetry number ISYM
Bijvoet positive
ISYM ISYM ISYM
ISYM 1 +h,+k,+l 5 +k,-h-k,+l 9 +h,-h-k,-l
ISYM 3 -h-k,+h,+l 7 +k,+h,-l 11 -h-k,+k,-l
Bijvoet negative
ISYM ISYM ISYM
ISYM 2 -h,-k,-l 6 -k,+h+k,-l 10 -h,+h+k,+l
ISYM 4 +h+k,-h,-l 8 -k,-h,+l 12 +h+k,-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_15_3_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
Too few reflections per bin. 1000 Increasing bin width:
New bin width : 0.0042
Number of bins: 46
Too few reflections per bin. 1000 Increasing bin width:
New bin width : 0.0043
Number of bins: 45
Too few reflections per bin. 1000 Increasing bin width:
New bin width : 0.0044
Number of bins: 44
Too few reflections per bin. 1000 Increasing bin width:
New bin width : 0.0045
Number of bins: 43
Too few reflections per bin. 1000 Increasing bin width:
New bin width : 0.0046
Number of bins: 42
Too few reflections per bin. 1000 Increasing bin width:
New bin width : 0.0047
Number of bins: 41
Too few reflections per bin. 1000 Increasing bin width:
New bin width : 0.0048
Number of bins: 40
Too few reflections per bin. 1000 Increasing bin width:
New bin width : 0.0049
Number of bins: 39
Too few reflections per bin. 1000 Increasing bin width:
New bin width : 0.0051
Number of bins: 38
Too few reflections per bin. 1000 Increasing bin width:
New bin width : 0.0052
Number of bins: 37
Too few reflections per bin. 1000 Increasing bin width:
New bin width : 0.0053
Number of bins: 36
Too few reflections per bin. 1000 Increasing bin width:
New bin width : 0.0055
Number of bins: 35
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 = 25974
unit cell volume = 461884.8
F000 = 97470.0
fraction of unit cell occupied by atoms = 0.562 =====
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 4894 reflections were included in the Wilson plot
1
1 |
| *
|
| *
-46+ *
|
| * *
| * *
| *
| *
-48+ *
|
|
| *
| *
|
|
-50+ *
| *
|
|
| * *
l |
o -52+
g | *
( | *
F | *
P | *
s |
q |
/ -54+
M | *
n |
( |
f | *
f | * *
) -56+
) | * *
| *
|
| *
* | *
1 |
0 -58+ * *
* | *
* |
1 | *
|
| *
|
-60+
| *
|
|
+--+----------+-----------+-----------+----------+-----------+-----------+----------+-----------+-----------+------------
0 2 4 6 8 10 12 14 16 18
4*sinsq/lamdbasq *10**2
WILSON PLOT (observed reflections only)
WILSON PLOT for Ranges 12 - 35
Resolution range: 3.9353 2.2908
LSQ Line Gradient = -21.696100
Uncertainty in Gradient = 0.1242E+01
X Intercept = -0.4032E+01
Uncertainty in Intercept = 0.8253E-01
For a wilson plot B = - gradient
SCALE = exp( - intercept).
Least squares straight line gives: B = 21.696 SCALE = 56.38409
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 0.00666 12.26 1698.5 39.8 34 40
2 0.00666 0.01214 9.07 1635.9 31.7 51 57
3 0.01214 0.01763 7.53 1020.7 21.6 60 66
4 0.01763 0.02312 6.58 839.7 17.6 70 73
5 0.02312 0.02861 5.91 847.7 19.3 83 86
6 0.02861 0.03409 5.42 837.5 20.4 85 90
7 0.03409 0.03958 5.03 1086.3 25.2 89 92
8 0.03958 0.04507 4.71 1318.1 31.4 102 105
9 0.04507 0.05055 4.45 1523.9 39.8 102 104
10 0.05055 0.05604 4.22 1335.6 31.2 113 115
11 0.05604 0.06153 4.03 1354.5 34.7 128 130
12 0.06153 0.06702 3.86 1189.5 28.9 115 118
13 0.06702 0.07250 3.71 1072.5 26.8 123 125
14 0.07250 0.07799 3.58 903.3 23.7 139 142
15 0.07799 0.08348 3.46 962.1 23.5 129 131
16 0.08348 0.08896 3.35 963.9 24.3 141 142
17 0.08896 0.09445 3.25 733.3 20.2 139 140
18 0.09445 0.09994 3.16 675.7 19.6 157 159
19 0.09994 0.10543 3.08 607.4 18.1 144 147
20 0.10543 0.11091 3.00 485.3 15.1 162 164
21 0.11091 0.11640 2.93 418.7 15.3 153 155
22 0.11640 0.12189 2.86 373.4 14.4 160 162
23 0.12189 0.12737 2.80 354.4 14.2 168 168
24 0.12737 0.13286 2.74 321.3 13.9 172 174
25 0.13286 0.13835 2.69 310.8 14.0 168 170
26 0.13835 0.14384 2.64 328.7 14.7 184 185
27 0.14384 0.14932 2.59 293.3 14.6 175 175
28 0.14932 0.15481 2.54 267.2 13.3 182 183
29 0.15481 0.16030 2.50 227.5 13.6 188 188
30 0.16030 0.16578 2.46 245.9 13.5 189 191
31 0.16578 0.17127 2.42 226.3 13.2 192 192
32 0.17127 0.17676 2.38 220.9 13.6 198 199
33 0.17676 0.18225 2.34 196.5 13.4 196 199
34 0.18225 0.18773 2.31 164.8 12.5 201 202
35 0.18773 0.19322 2.27 175.8 15.5 202 216
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 12.26 34 44.7 42.4 39.4 49.5 44.5 42.6 44.0 42.9 45.4 41.8 48.4 38.7 43.9 43.3 49.7 41.0
2 0.00666 9.07 51 49.7 47.2 45.4 52.3 48.9 47.9 45.6 51.0 46.3 50.6 48.0 48.7 46.7 50.1 43.2 50.1
3 0.01214 7.53 60 38.8 44.9 37.2 46.6 41.8 41.7 40.6 42.7 42.6 41.1 42.4 41.2 43.9 39.6 42.1 41.7
4 0.01763 6.58 70 42.1 43.7 40.3 46.6 41.7 44.2 44.5 41.0 42.4 43.5 41.4 44.3 37.7 47.8 42.6 43.0
5 0.02312 5.91 83 37.2 41.8 38.2 41.6 39.1 40.2 38.6 40.5 39.8 39.4 38.5 40.8 37.7 41.7 37.4 40.2
6 0.02861 5.42 85 39.6 35.0 35.9 38.8 35.8 38.5 35.6 39.1 38.7 35.1 36.5 37.9 38.6 35.9 36.7 37.5
7 0.03409 5.03 89 41.0 36.0 36.8 40.1 40.1 36.3 39.9 37.1 37.9 38.9 37.7 39.2 38.2 38.7 38.6 38.4
8 0.03958 4.71 102 40.5 36.4 36.3 41.5 36.5 40.4 40.7 36.6 39.2 38.0 38.9 38.3 38.8 38.4 41.5 37.6
9 0.04507 4.45 102 39.5 36.9 36.2 40.6 39.0 37.2 37.4 38.9 38.2 38.0 37.0 39.0 37.5 38.7 36.6 38.7
10 0.05055 4.22 113 35.4 39.6 35.8 40.0 39.1 36.5 37.0 38.6 38.7 37.2 37.9 37.6 36.7 39.1 37.9 37.8
11 0.05604 4.03 128 36.9 36.8 35.4 38.6 35.4 38.2 36.3 37.4 35.7 38.1 37.0 36.7 38.5 35.3 35.2 37.4
12 0.06153 3.86 115 38.9 35.7 35.0 39.5 36.7 37.8 39.3 34.8 37.4 37.0 34.9 39.2 38.2 36.2 37.5 37.1
13 0.06702 3.71 123 34.3 32.3 32.9 34.0 32.6 34.4 35.8 31.3 32.0 34.5 31.9 35.4 32.5 34.4 32.7 33.6
14 0.07250 3.58 139 32.9 34.8 31.8 36.1 34.1 33.7 34.6 33.1 34.4 33.2 35.2 32.7 35.7 31.9 36.5 33.0
15 0.07799 3.46 129 36.4 35.0 34.0 37.7 34.7 36.7 35.5 36.0 34.6 36.6 36.9 34.8 34.4 36.8 35.4 35.8
16 0.08348 3.35 141 33.8 35.5 31.7 38.2 33.9 35.5 32.9 36.4 33.6 36.0 34.8 34.5 32.0 37.8 32.2 35.7
17 0.08896 3.25 139 30.8 29.0 28.1 32.0 27.2 32.5 31.5 28.6 30.5 29.3 28.4 31.6 29.2 30.5 30.3 29.7
18 0.09445 3.16 157 32.8 28.5 30.3 30.9 31.8 29.2 29.0 32.5 28.5 33.2 30.3 30.8 31.5 29.5 26.7 32.1
19 0.09994 3.08 144 30.2 27.3 27.3 30.4 30.1 27.5 26.3 32.1 27.3 30.2 30.0 27.6 29.7 27.9 25.9 29.9
20 0.10543 3.00 162 26.7 29.8 26.2 30.5 28.5 28.1 28.4 28.2 28.3 28.3 27.6 28.9 26.7 29.7 27.6 28.5
21 0.11091 2.93 153 24.3 24.0 22.1 26.7 23.8 24.6 27.0 21.9 24.4 23.9 23.9 24.5 25.7 22.6 26.7 23.4
22 0.11640 2.86 160 23.3 22.7 22.1 24.1 23.9 22.2 21.8 24.5 21.8 24.0 22.0 23.8 23.0 23.0 19.4 24.1
23 0.12189 2.80 168 22.8 21.4 21.5 22.8 20.9 23.5 21.4 23.1 23.5 20.7 21.6 22.6 22.1 22.3 22.2 22.1
24 0.12737 2.74 172 18.6 21.9 19.3 21.7 18.7 22.3 21.4 19.4 20.0 20.7 20.8 19.7 21.0 19.7 21.5 19.9
25 0.13286 2.69 168 19.8 19.0 18.1 21.0 19.1 19.7 21.5 17.7 18.3 20.6 19.9 18.9 20.0 18.8 20.7 19.0
26 0.13835 2.64 184 19.3 20.4 18.9 21.0 20.2 19.5 20.6 19.3 20.5 19.3 19.7 20.1 20.1 19.7 21.0 19.5
27 0.14384 2.59 175 19.7 16.7 16.6 20.4 18.6 18.0 18.9 17.5 18.9 17.9 18.8 17.9 18.0 18.6 20.2 17.8
28 0.14932 2.54 182 17.3 18.4 17.0 18.8 17.8 17.8 19.5 15.8 17.9 17.8 18.0 17.7 18.4 17.3 19.5 17.1
29 0.15481 2.50 188 14.8 16.0 14.1 16.6 14.4 16.3 15.1 15.6 15.9 14.9 16.3 14.3 16.1 14.7 16.7 15.0
30 0.16030 2.46 189 15.5 16.7 15.2 17.3 16.0 16.2 16.6 15.7 15.9 16.3 17.0 15.3 16.1 16.1 17.3 15.7
31 0.16578 2.42 192 14.7 16.5 15.1 16.0 15.5 15.6 16.1 14.9 16.5 14.4 14.4 16.4 16.3 14.6 16.2 15.3
32 0.17127 2.38 198 15.0 14.3 13.3 15.9 14.5 14.8 15.5 13.8 13.7 15.6 15.0 14.4 14.1 15.1 14.8 14.6
33 0.17676 2.34 196 14.0 13.4 13.3 14.2 13.0 14.4 14.2 13.1 14.1 13.4 13.6 13.8 14.6 12.6 14.4 13.4
34 0.18225 2.31 201 12.2 12.1 11.3 13.1 10.7 13.8 12.6 11.8 13.2 11.0 12.3 12.0 11.8 12.6 13.6 11.6
35 0.18773 2.27 202 11.1 11.4 11.2 11.3 12.9 9.7 11.3 11.2 10.9 11.5 11.0 11.4 11.4 11.0 10.7 11.3
Totals: 4894 25.3 25.2 24.0 26.7 25.0 25.5 25.6 24.9 25.2 25.3 25.1 25.4 25.3 25.2 25.4 25.2
Amplitudes will be scaled by 7.509 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 = 4894
* 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 = H32 (number 155)
Number of reflections input = 4894
Number of terms output = 4894
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) :
4165 7.9 16.4 24.4 31.7 38.1 44.5 49.4 54.0 58.4 62.4 1.94 5.53 20.58 0.14 0.00
Centric Moments of Intensity
CENTRIC MOMENTS OF INTENSITY: 1Bar N(Z)
-----------------------------
THEORETICAL Distribution
24.8 34.5 41.6 47.3 52.1 56.1 59.7 62.9 65.7 68.3 3.00 15.00 105.00
Observed distribution in ranges of 4*((Sintheta/Lamda)**2)
Totals of Observed Distributions (averages) :
729 20.3 32.1 40.3 46.8 52.3 56.7 59.9 63.2 66.7 69.7 2.58 10.25 52.26 0.89 0.01
Cumulative Intensity Distribution
Mean Amplitude vs. Resolution
TOTALS 4894 1771.61 56.48 31.37 25.26 261.87 6.58 39.82 50.44
Minimum F = 16.428
with SD = 7.275
Maximum F = 1371.492
with SD = 33.602
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: 283.46 468.36 269.55 261.87
$TEXT:Warning: $$ comment $$
WARNING: ***Beware-serious ANISOTROPY; data analyses may be invalid ***
$$
number A-AX reflections less than 30.0 degrees from dir1 7
number B-AX reflections less than 30.0 degrees from dir2 12
number C-AX reflections less than 30.0 degrees from dir3 662
number overall reflections 4894
TRUNCATE: Normal termination
Times: User: 1.5s System: 0.0s Elapsed: 0:01
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* Information from CCP4Interface script
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Renaming file /y/people/mgwt/work/2003test_15_3_mtz_Hg.tmp to
/y/people/mgwt/TEST/hg_a_1to84_h32_scala1.mtz
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#CCP4I TERMINATION STATUS 1
#CCP4I TERMINATION TIME 12 Jun 2003 13:48:54
#CCP4I TERMINATION OUTPUT_FILES /y/people/mgwt/TEST/2003test_15.scala 2003test /y/people/mgwt/TEST/2003test_15_rogues.log 2003test /y/people/mgwt/TEST/2003test_15_normplot.xmgr 2003test /y/people/mgwt/TEST/2003test_15_anomplot.xmgr 2003test /y/people/mgwt/TEST/2003test_15_surface_plot.plt 2003test
#CCP4I MESSAGE Task completed successfully