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### CCP4 6.0: Scala version 6.0 : ##
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User: wgscott Run date: 13/ 3/2006 Run time: 20:02:31
Please reference: Collaborative Computational Project, Number 4. 1994.
"The CCP4 Suite: Programs for Protein Crystallography". Acta Cryst. D50, 760-763.
as well as any specific reference in the program write-up.
Input commands:
Table of contents of logfile:
*******************************************
* SCALA - continuous scaling program *
* *
* Version: 3.2.19 *
* Date : 22/12/2005 *
* *
* Phil Evans, MRC LMB, Cambridge, UK *
* pre@mrc-lmb.cam.ac.uk *
* *
*******************************************
"Scala" P.R.Evans (1997), Joint CCP4 and ESF-EACBM Newsletter 33, 22-24
OPENED INPUT MTZ FILE
Logical Name: HKLIN Filename: /tmp/junk_one4_2_E3_001_sort.mtz
* Title:
.
* Base dataset:
0 HKL_base
HKL_base
HKL_base
* Number of Datasets = 1
* Dataset ID, project/crystal/dataset names, cell dimensions, wavelength:
1 Unspecified
one4_2_E3
Unspecified
49.7910 69.3207 59.9308 90.0000 111.6630 90.0000
0.92661
* Number of Columns = 18
* Number of Reflections = 77616
* Missing value set to NaN in input mtz file
* Number of Batches = 200
* Column Labels :
H K L M/ISYM BATCH I SIGI IPR SIGIPR FRACTIONCALC XDET YDET ROT WIDTH LP MPART FLAG BGPKRATIOS
* Column Types :
H H H Y B J Q J Q R R R R R R I I R
* Associated datasets :
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
* Cell Dimensions : (obsolete - refer to dataset cell dimensions above)
49.7910 69.3207 59.9308 90.0000 111.6630 90.0000
* Resolution Range :
0.00032 0.20661 ( 55.728 - 2.200 A )
* Sort Order :
1 2 3 4 5
* Space group = 'C2' (number 5)
Spacegroup information obtained from library file:
Logical Name: SYMINFO Filename: /sw/share/xtal/ccp4-6.0/lib/data/syminfo.lib
Reciprocal space symmetry:
Space group: "C 1 2 1" Point group: "PG2" Laue group: "2/m"
Reference asymmetric unit: "k>=0 and (l>0 or (l=0 and h>=0))"
(change of basis may be applied)
Spacegroup 5 "C 1 2 1"
Original indices for reflection hkl with symmetry number ISYM
Bijvoet positive
ISYM ISYM ISYM ISYM
ISYM 1 +h,+k,+l 3 -h,+k,-l
Bijvoet negative
ISYM ISYM ISYM ISYM
ISYM 2 -h,-k,-l 4 +h,-k,+l
Data line--- run 1 all
Data line--- intensities partials # we have few fulls
Data line--- cycles 40
Comment line--- # resolution 19.75 2.9
Data line--- anomalous on # this is a native set
Comment line--- #sdcorrection NOADJUST full 5.0 0.00 part 7.0 0.00
Comment line--- #sdcorrection 1.0 0.00 # from a previous run
Comment line--- # try it with and without the tails correction: this is with
Comment line--- #scales rotation spacing 10 bfactor ANISOTROPIC
Comment line--- # tails
Comment line--- #reject larger
Comment line--- #reject 2 # reject outliers more than 3sd from mean
Data line--- exclude eprob 1e-8 # reject very large observations, if probability
Comment line--- # .lt. 10**-8
Input keyworded commands (click for documentation):
RUN
1 all
INTENSITIES
partials # we have few fulls
CYCLES
40
ANOMALOUS
on # this is a native set
EXCLUDE
eprob 1e-8 # reject very large observations, if probability
Contents
Run number 1 consists of batches :-
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32
33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48
49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64
65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80
81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96
97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112
113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128
129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144
145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160
161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176
177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192
193 194 195 196 197 198 199 200
===== Dataset: Unspecified/one4_2_E3/Unspecified
Run(s): 1
* Wavelength and cell extracted from Batch headers, with rms variation:
* Wavelength: 0.926608 Cell: 49.791 69.321 59.931 90.000 111.663 90.000
* rms 0.000000 rms 0.005 0.000 0.000 0.000 0.000 0.000
Wavelength: 0.926610 Cell: 49.791 69.321 59.931 90.000 111.663 90.000
PROFILE_FITTED intensities will be used
Fully-recorded and summed partial reflections will be used in scaling
Summed partials will be checked for consistent MPART flags
Maximum number of parts in summed partials equivalent to 5.0 degrees
Summed partials accepted for scaling if total fraction lies between 0.950 and 1.050
Partials with missing parts in the middle will be rejected
Overall resolution limits: 55.7278 2.2000
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 4.292
Maximum normalised F (ie E) for centric reflection 5.731
Minimum probability before reflection is rejected 0.100E-07
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- ====
Maximum deviation will be determined from observed anomalous differences, see below
Run 1, spindle axis is closest to b*, angle 23.8
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: Unspecified/one4_2_E3/Unspecified
Relative B-factor: 10 factors at intervals of 22.22 on rotation
Scales:
Along rotation axis: 41 scales at intervals of 5.00
No variation of scale with detector coordinate
===========================================
Working array size = 54
Note that the number of ranges is one less than the number of scale factors
Initial scales for run 1
1.0000 0.9817 1.0401 1.1272 1.1602 1.2060 1.2722 1.4085 1.4717 1.4650
1.4617 1.4602 1.4531 1.3444 1.2521 1.3556 1.5165 1.5426 1.6240 1.8423
1.9401 1.9365 1.9767 2.1865 2.2777 2.3161 2.6149 2.5664 2.4010 2.0667
1.7722 1.5710 1.4634 1.5151 1.5625 1.5511 1.4929 1.4727 1.5562 1.6040
1.5539
===== Cycle 1 =====
Residual Sum( w Del**2) = 0.353E+06, restraint residual = 0.00 , total residual = 0.500E+06
Sum( w Del**2) / (m-n) = 12.68
2 eigenvalues filtered out, smallest = -0.106E-09, largest filtered = 0.352E-09 Damping factor = 0.000
27886 observations used from 6895 independent reflections
Whole reflections rejected (all observations):
2670 too weak
0 outliers
B-factors normalised on point 2 in run 1
Mean and maximum shift/sd : 19.943 57.147 (parameter 21 K1.11.1 )
FORMATTED UNKNOWN file opened on unit 1
Logical name: SCALES, Filename: SCALES
===== Cycle 2 =====
Residual Sum( w Del**2) = 0.699E+05, restraint residual = 0.00 , total residual = 0.187E+06
Sum( w Del**2) / (m-n) = 3.159
2 eigenvalues filtered out, smallest = -0.442E-09, largest filtered = 0.205E-09 Damping factor = 0.000
22173 observations used from 5571 independent reflections
Whole reflections rejected (all observations):
2670 too weak
1324 outliers
8 Emax limit
B-factors normalised on point 2 in run 1
Mean and maximum shift/sd : 1.161 3.714 (parameter 41 K1.31.1 )
===== Cycle 3 =====
Residual Sum( w Del**2) = 0.691E+05, restraint residual = 0.00 , total residual = 0.187E+06
Sum( w Del**2) / (m-n) = 3.114
2 eigenvalues filtered out, smallest = -0.178E-09, largest filtered = 0.492E-09 Damping factor = 0.000
22240 observations used from 5589 independent reflections
Whole reflections rejected (all observations):
2670 too weak
1306 outliers
12 Emax limit
B-factors normalised on point 3 in run 1
Mean and maximum shift/sd : 0.480 2.126 (parameter 20 K1.10.1 )
===== Cycle 4 =====
Residual Sum( w Del**2) = 0.690E+05, restraint residual = 0.00 , total residual = 0.186E+06
Sum( w Del**2) / (m-n) = 3.112
2 eigenvalues filtered out, smallest = -0.664E-10, largest filtered = 0.698E-09 Damping factor = 0.000
22239 observations used from 5588 independent reflections
Whole reflections rejected (all observations):
2670 too weak
1307 outliers
12 Emax limit
B-factors normalised on point 3 in run 1
Mean and maximum shift/sd : 0.244 0.942 (parameter 9 B1.9 )
===== Cycle 5 =====
Residual Sum( w Del**2) = 0.689E+05, restraint residual = 0.00 , total residual = 0.186E+06
Sum( w Del**2) / (m-n) = 3.108
2 eigenvalues filtered out, smallest = -0.235E-09, largest filtered = 0.179E-09 Damping factor = 0.000
22226 observations used from 5584 independent reflections
Whole reflections rejected (all observations):
2670 too weak
1311 outliers
12 Emax limit
B-factors normalised on point 3 in run 1
Mean and maximum shift/sd : 0.057 0.381 (parameter 21 K1.11.1 )
===== Cycle 6 =====
Residual Sum( w Del**2) = 0.689E+05, restraint residual = 0.00 , total residual = 0.186E+06
Sum( w Del**2) / (m-n) = 3.108
2 eigenvalues filtered out, smallest = -0.517E-09, largest filtered = 0.537E-09 Damping factor = 0.000
22222 observations used from 5583 independent reflections
Whole reflections rejected (all observations):
2670 too weak
1312 outliers
12 Emax limit
B-factors normalised on point 3 in run 1
Mean and maximum shift/sd : 0.077 0.407 (parameter 19 K1.9.1 )
===== Cycle 7 =====
Residual Sum( w Del**2) = 0.689E+05, restraint residual = 0.00 , total residual = 0.186E+06
Sum( w Del**2) / (m-n) = 3.107
2 eigenvalues filtered out, smallest = -0.455E-09, largest filtered = 0.252E-09 Damping factor = 0.000
22220 observations used from 5583 independent reflections
Whole reflections rejected (all observations):
2670 too weak
1312 outliers
12 Emax limit
B-factors normalised on point 3 in run 1
Mean and maximum shift/sd : 0.033 0.179 (parameter 22 K1.12.1 )
=== Shifts for cycle 7
Run number 1
Parameter: B1.1 B1.2 B1.3 B1.4 B1.5 B1.6 B1.7 B1.8 B1.9 B1.10
Old value: -0.862 -0.044 0.135 -0.952 -1.233 -1.950 -1.413 -1.046 -0.312 -0.367
Shift : -0.006 -0.006 0.001 -0.004 -0.003 -0.004 -0.004 -0.005 -0.004 -0.008
New value: -0.868 -0.050 0.136 -0.956 -1.236 -1.954 -1.417 -1.051 -0.316 -0.376
Error : 0.150 0.145 0.143 0.138 0.139 0.141 0.129 0.113 0.123 0.163
Number : 2812 4968 5454 5504 5891 6324 6727 6935 5913 2996
Parameter: K1.1.1 K1.2.1 K1.3.1 K1.4.1 K1.5.1 K1.6.1 K1.7.1 K1.8.1 K1.9.1 K1.10.1
Old value: 1.000 0.909 0.962 0.862 0.943 0.913 0.871 0.900 0.841 0.887
Shift : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.000 0.001
New value: 1.000 0.909 0.961 0.862 0.943 0.914 0.871 0.901 0.841 0.888
Error : 0.015 0.013 0.013 0.011 0.014 0.014 0.012 0.012 0.011 0.012
Number : 899 1415 1814 1802 1801 1792 1769 1702 1611 1700
Parameter: K1.11.1 K1.12.1 K1.13.1 K1.14.1 K1.15.1 K1.16.1 K1.17.1 K1.18.1 K1.19.1 K1.20.1
Old value: 0.836 0.887 0.863 0.962 0.938 1.011 1.040 1.051 1.118 1.115
Shift : -0.001 0.002 -0.001 0.001 0.000 0.001 0.000 0.000 0.000 0.000
New value: 0.835 0.889 0.862 0.963 0.938 1.011 1.040 1.051 1.118 1.115
Error : 0.011 0.012 0.011 0.013 0.012 0.014 0.014 0.014 0.016 0.015
Number : 1700 1768 1766 1754 1747 1696 1751 1816 1884 1947
Parameter: K1.21.1 K1.22.1 K1.23.1 K1.24.1 K1.25.1 K1.26.1 K1.27.1 K1.28.1 K1.29.1 K1.30.1
Old value: 1.225 1.204 1.309 1.283 1.418 1.414 1.623 1.508 2.022 1.520
Shift : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
New value: 1.226 1.204 1.309 1.283 1.418 1.414 1.624 1.509 2.022 1.520
Error : 0.017 0.016 0.019 0.017 0.019 0.018 0.023 0.019 0.032 0.019
Number : 1941 1952 1996 2015 2056 2064 2117 2145 2169 2206
Parameter: K1.31.1 K1.32.1 K1.33.1 K1.34.1 K1.35.1 K1.36.1 K1.37.1 K1.38.1 K1.39.1 K1.40.1
Old value: 1.243 1.443 1.289 1.455 1.300 1.445 1.429 1.403 1.374 1.372
Shift : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001
New value: 1.243 1.443 1.289 1.456 1.300 1.445 1.429 1.404 1.373 1.373
Error : 0.014 0.018 0.015 0.019 0.015 0.019 0.018 0.019 0.019 0.020
Number : 2242 2288 2280 2261 2196 2151 2043 1955 1826 1395
Parameter: K1.41.1
Old value: 1.376
Shift : 0.000
New value: 1.376
Error : 0.021
Number : 853
Final scale factors
************************************************************************************************************************
Final scale factors:
====================
============ Run 1 =============
Relative B-factors:
1 2 3 4 5 6 7 8 9 10
B-smooth: -0.8 -0.1 0.0 -0.9 -1.3 -1.8 -1.4 -1.0 -0.4 -0.4
B-factor: -0.9 -0.1 0.1 -1.0 -1.2 -2.0 -1.4 -1.1 -0.3 -0.4
sd: 0.1 0.1 0.1 0.1 0.1 0.1 0.1 0.1 0.1 0.2
Position: 295.0 317.2 339.4 361.7 383.9 406.1 428.3 450.6 472.8 495.0
Scales -- smoothed, individual, (sd):
1 2 3 4 5 6 7 8
0.974 0.938 0.928 0.898 0.918 0.910 0.886 0.881
1.000 0.909 0.961 0.862 0.943 0.914 0.871 0.901
(0.015) (0.013) (0.013) (0.011) (0.014) (0.014) (0.012) (0.012)
Rotation 295.00 300.00 305.00 310.00 315.00 320.00 325.00 330.00
9 10 11 12 13 14 15 16
0.863 0.866 0.857 0.871 0.887 0.935 0.958 1.000
0.841 0.888 0.835 0.889 0.862 0.963 0.938 1.011
(0.011) (0.012) (0.011) (0.012) (0.011) (0.013) (0.012) (0.014)
Rotation 335.00 340.00 345.00 350.00 355.00 360.00 365.00 370.00
17 18 19 20 21 22 23 24
1.036 1.062 1.103 1.138 1.196 1.229 1.280 1.315
1.040 1.051 1.118 1.115 1.226 1.204 1.309 1.283
(0.014) (0.014) (0.016) (0.015) (0.017) (0.016) (0.019) (0.017)
Rotation 375.00 380.00 385.00 390.00 395.00 400.00 405.00 410.00
25 26 27 28 29 30 31 32
1.386 1.455 1.550 1.620 1.770 1.528 1.334 1.362
1.418 1.414 1.624 1.509 2.022 1.520 1.243 1.443
(0.019) (0.018) (0.023) (0.019) (0.032) (0.019) (0.014) (0.018)
Rotation 415.00 420.00 425.00 430.00 435.00 440.00 445.00 450.00
33 34 35 36 37 38 39 40
1.352 1.383 1.360 1.408 1.427 1.402 1.380 1.373
1.289 1.456 1.300 1.445 1.429 1.404 1.373 1.373
(0.015) (0.019) (0.015) (0.019) (0.018) (0.019) (0.019) (0.020)
Rotation 455.00 460.00 465.00 470.00 475.00 480.00 485.00 490.00
41
1.375
1.376
(0.021)
Rotation 495.00
================================================================================
================================================================================
================================================================================
------ 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 accepted
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 = 14686.
Outliers with two observations will be kept
===========================
Normal probability analysis
====== Run number: 1, Fulls ======
Number Slope Intercept
All data: 8799 2.956 -0.461
Data within expected delta 0.90: 5559 2.581 -0.440
====== Run number: 1, Partials ======
Number Slope Intercept
All data: 35681 2.735 0.014
Data within expected delta 0.90: 22547 2.393 0.036
Update of SDcorrection parameters:
Fulls Partials
initial values: 1.0000 0.0000 0.0200 1.0000 0.0000 0.0200
changed to: 2.5814 2.3933
==========================================
================================================
Normal probability analysis of anomalous differences
====== Anomalous differences ======
Number Slope Intercept
All data: 9052 0.970 -0.052
Data within expected delta 0.90: 5720 0.853 -0.042
Outlier rejection limits limits for I+ v I- have been adjusted by a factor 3.700 * 0.853 (AnomProbSlope)
==== For all observations including I+ & I- ====
Reflections measured 3 or more times: 11.156 maximum deviation from weighted mean of all other observations
Reflections measured twice: 11.156 maximum deviation from weighted mean
================================================================================
================================================================================
================================================================================
------ Final Pass for statistics of merging ------
================================================================================
================================================================================
================================================================================
FORMATTED UNKNOWN file opened on unit 15
Logical name: ROGUES, Filename: ROGUES
FORMATTED UNKNOWN file opened on unit 9
Logical name: ANOMPLOT, Filename: ANOMPLOT
FORMATTED UNKNOWN file opened on unit 8
Logical name: NORMPLOT, Filename: NORMPLOT
********************************************************************************
********************************************************************************
Statistics for all datasets
FORMATTED UNKNOWN file opened on unit 10
Logical name: CORRELPLOT, Filename: CORRELPLOT
Observation rejected by Emax test: h,k,l, Batch, E: 7 1 13 179 6.554 acentric
Observation rejected by Emax test: h,k,l, Batch, E: 7 1 13 161 6.115 acentric
Observation rejected by Emax test: h,k,l, Batch, E: 7 1 13 159 6.737 acentric
Observation rejected by Emax test: h,k,l, Batch, E: 7 1 13 178 6.665 acentric
Observation rejected by Emax test: h,k,l, Batch, E: 7 1 15 161 4.556 acentric
Observation rejected by Emax test: h,k,l, Batch, E: 7 1 15 1 4.534 acentric
Observation rejected by Emax test: h,k,l, Batch, E: 7 1 15 181 4.615 acentric
Observation rejected by Emax test: h,k,l, Batch, E: 7 1 15 182 4.641 acentric
Observation rejected by Emax test: h,k,l, Batch, E: 7 1 15 2 4.559 acentric
Observation rejected by Emax test: h,k,l, Batch, E: 7 1 15 163 4.507 acentric
Observation rejected by Emax test: h,k,l, Batch, E: 7 3 13 180 5.724 acentric
Observation rejected by Emax test: h,k,l, Batch, E: 7 3 13 157 5.729 acentric
Observation rejected by Emax test: h,k,l, Batch, E: 7 3 13 177 5.642 acentric
Observation rejected by Emax test: h,k,l, Batch, E: 7 3 13 163 5.727 acentric
Observation rejected by Emax test: h,k,l, Batch, E: 9 1 9 148 5.018 acentric
Observation rejected by Emax test: h,k,l, Batch, E: 9 1 9 165 5.069 acentric
Observation rejected by Emax test: h,k,l, Batch, E: 9 1 9 166 5.020 acentric
Observation rejected by Emax test: h,k,l, Batch, E: 9 1 9 150 4.965 acentric
WRITTEN OUTPUT MTZ FILE
Logical Name: HKLOUT Filename: /tmp/junk_one4_2_E3_001_scala.mtz
* Title:
.
* Base dataset:
0 HKL_base
HKL_base
HKL_base
* Number of Datasets = 1
* Dataset ID, project/crystal/dataset names, cell dimensions, wavelength:
1 Unspecified
one4_2_E3
Unspecified
49.7910 69.3207 59.9308 90.0000 111.6630 90.0000
0.92661
* Number of Columns = 9
* Number of Reflections = 9611
* Missing value set to NaN in input mtz file
* Column Labels :
H K L IMEAN SIGIMEAN I(+) SIGI(+) I(-) SIGI(-)
* Column Types :
H H H J Q K M K M
* Associated datasets :
0 0 0 1 1 1 1 1 1
* Cell Dimensions : (obsolete - refer to dataset cell dimensions above)
49.7910 69.3207 59.9308 90.0000 111.6630 90.0000
* Resolution Range :
0.00032 0.20661 ( 55.728 - 2.200 A )
* Sort Order :
1 2 3 4 5
* Space group = 'C2' (number 5)
Number of observations read : 77616
Number of unique reflections read : 9701
Number of observations output : 9611
Number of outliers rejected : 16
Number of observations rejected on Emax limit : 18
Number of observations outside resolution limits : 0
(observations outside resolution limits are omitted from the output file)
Numbers of observations (including parts of reflections) marked in the FLAG column
By default all flagged observations are rejected
Observations may be counted in more than one category
Flagged Accepted Maximum MaxAccepted
BGratio too large 0 0 1.900 1.900
PKratio too large 238 0 11.220 2.570
Negative < 5sigma 30 0
BG gradient too large 19 0 0.207 0.029
Profile-fitted overloads 253 0
Spots on edge 3318 0
Statistics below are accumulated from:- 9556 unique reflections, 38076 observations
(of which 9248 are fully recorded, 28828 are summed partials, 0 are scaled partials)
this excludes 31 good observations measured once only
Maximum number of parts in a partially recorded reflection: 5
5 partial sets with too many parts
1274 partial sets with total fraction too small
199 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
6.96 0.97 0.97 0.96 0.95 0.95 0.94 0.94 0.94 0.94 0.93 0.93 0.92 0.91 0.91 0.90 0.90 0.90 0.90
4.92 0.98 0.97 0.96 0.96 0.95 0.95 0.94 0.94 0.94 0.94 0.93 0.93 0.92 0.91 0.90 0.90 0.90 0.91
4.02 0.99 0.98 0.97 0.96 0.96 0.95 0.95 0.95 0.95 0.94 0.94 0.93 0.92 0.91 0.91 0.90 0.91 0.91
3.48 1.00 0.99 0.98 0.97 0.96 0.96 0.96 0.95 0.95 0.95 0.94 0.93 0.92 0.92 0.91 0.91 0.91 0.91
3.11 1.00 1.00 0.99 0.98 0.97 0.97 0.96 0.96 0.96 0.95 0.95 0.94 0.93 0.92 0.91 0.91 0.91 0.91
2.84 1.01 1.00 0.99 0.99 0.98 0.97 0.97 0.97 0.96 0.96 0.95 0.94 0.93 0.92 0.92 0.91 0.91 0.92
2.63 1.02 1.01 1.00 0.99 0.98 0.98 0.97 0.97 0.97 0.96 0.96 0.95 0.94 0.93 0.92 0.92 0.92 0.92
2.46 1.03 1.02 1.01 1.00 0.99 0.99 0.98 0.98 0.97 0.97 0.96 0.95 0.94 0.93 0.92 0.92 0.92 0.92
2.32 1.04 1.03 1.02 1.00 1.00 0.99 0.99 0.98 0.98 0.97 0.96 0.95 0.94 0.93 0.93 0.92 0.92 0.92
2.20 1.04 1.03 1.02 1.01 1.00 1.00 0.99 0.99 0.98 0.98 0.97 0.96 0.95 0.94 0.93 0.93 0.92 0.93
Overall 1.02 1.01 1.00 0.99 0.98 0.98 0.97 0.97 0.97 0.96 0.95 0.94 0.94 0.93 0.92 0.91 0.92 0.92
Rotation 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36
dmax
6.96 0.91 0.92 0.92 0.92 0.92 0.92 0.91 0.91 0.90 0.90 0.89 0.89 0.89 0.88 0.88 0.88 0.88 0.88
4.92 0.91 0.92 0.92 0.92 0.92 0.92 0.91 0.91 0.90 0.89 0.89 0.89 0.89 0.88 0.88 0.88 0.88 0.88
4.02 0.91 0.92 0.92 0.92 0.92 0.92 0.91 0.91 0.90 0.90 0.89 0.89 0.88 0.88 0.88 0.88 0.88 0.88
3.48 0.92 0.92 0.93 0.93 0.92 0.92 0.92 0.91 0.90 0.90 0.89 0.89 0.88 0.88 0.88 0.88 0.88 0.88
3.11 0.92 0.92 0.93 0.93 0.92 0.92 0.92 0.91 0.90 0.90 0.89 0.89 0.88 0.88 0.88 0.88 0.88 0.88
2.84 0.92 0.93 0.93 0.93 0.93 0.92 0.92 0.91 0.90 0.90 0.89 0.89 0.88 0.88 0.88 0.88 0.88 0.88
2.63 0.92 0.93 0.93 0.93 0.93 0.92 0.92 0.91 0.90 0.90 0.89 0.89 0.88 0.88 0.88 0.88 0.88 0.88
2.46 0.92 0.93 0.93 0.93 0.93 0.92 0.92 0.91 0.90 0.90 0.89 0.89 0.88 0.88 0.88 0.88 0.88 0.88
2.32 0.93 0.93 0.93 0.93 0.93 0.93 0.92 0.91 0.91 0.90 0.89 0.89 0.88 0.88 0.88 0.88 0.88 0.87
2.20 0.93 0.93 0.93 0.93 0.93 0.93 0.92 0.91 0.91 0.90 0.89 0.89 0.88 0.88 0.88 0.88 0.88 0.87
Overall 0.92 0.93 0.93 0.93 0.93 0.92 0.92 0.91 0.90 0.90 0.89 0.89 0.88 0.88 0.88 0.88 0.88 0.88
Rotation 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54
dmax
6.96 0.88 0.87 0.87 0.86 0.86 0.86 0.86 0.87 0.87 0.87 0.86 0.86 0.86 0.86 0.86 0.86 0.86 0.87
4.92 0.87 0.87 0.87 0.86 0.86 0.86 0.86 0.87 0.87 0.87 0.86 0.86 0.86 0.86 0.86 0.86 0.87 0.87
4.02 0.87 0.87 0.86 0.86 0.86 0.86 0.86 0.87 0.87 0.87 0.86 0.86 0.86 0.86 0.86 0.86 0.87 0.87
3.48 0.87 0.87 0.86 0.86 0.86 0.86 0.86 0.87 0.87 0.87 0.87 0.86 0.86 0.86 0.86 0.87 0.87 0.88
3.11 0.87 0.87 0.86 0.86 0.86 0.86 0.86 0.87 0.87 0.87 0.87 0.86 0.86 0.86 0.86 0.87 0.87 0.88
2.84 0.87 0.87 0.86 0.86 0.86 0.86 0.86 0.87 0.87 0.87 0.87 0.86 0.86 0.86 0.87 0.87 0.88 0.88
2.63 0.87 0.87 0.86 0.86 0.86 0.86 0.86 0.86 0.87 0.87 0.87 0.87 0.86 0.87 0.87 0.87 0.88 0.89
2.46 0.87 0.87 0.86 0.86 0.86 0.86 0.86 0.86 0.87 0.87 0.87 0.87 0.87 0.87 0.87 0.87 0.88 0.89
2.32 0.87 0.87 0.86 0.86 0.86 0.86 0.86 0.86 0.87 0.87 0.87 0.87 0.87 0.87 0.87 0.88 0.88 0.89
2.20 0.87 0.86 0.86 0.86 0.86 0.86 0.86 0.86 0.87 0.87 0.87 0.87 0.87 0.87 0.87 0.88 0.89 0.89
Overall 0.87 0.87 0.86 0.86 0.86 0.86 0.86 0.86 0.87 0.87 0.87 0.87 0.86 0.86 0.87 0.87 0.88 0.88
Rotation 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72
dmax
6.96 0.87 0.87 0.88 0.88 0.88 0.89 0.90 0.90 0.92 0.92 0.94 0.94 0.95 0.95 0.96 0.96 0.97 0.97
4.92 0.87 0.88 0.88 0.88 0.89 0.89 0.90 0.91 0.92 0.93 0.94 0.95 0.96 0.96 0.97 0.97 0.98 0.98
4.02 0.88 0.88 0.89 0.89 0.89 0.90 0.90 0.92 0.93 0.94 0.95 0.96 0.96 0.97 0.97 0.98 0.98 0.99
3.48 0.88 0.88 0.89 0.89 0.90 0.90 0.91 0.92 0.93 0.95 0.96 0.97 0.97 0.98 0.98 0.99 0.99 1.00
3.11 0.88 0.89 0.89 0.90 0.90 0.91 0.92 0.93 0.94 0.95 0.97 0.98 0.98 0.99 0.99 1.00 1.00 1.01
2.84 0.89 0.89 0.90 0.90 0.91 0.92 0.92 0.93 0.95 0.96 0.97 0.98 0.99 1.00 1.00 1.01 1.01 1.02
2.63 0.89 0.90 0.90 0.91 0.91 0.92 0.93 0.94 0.96 0.97 0.98 0.99 1.00 1.01 1.01 1.02 1.02 1.03
2.46 0.89 0.90 0.91 0.91 0.92 0.93 0.94 0.95 0.96 0.98 0.99 1.00 1.01 1.02 1.02 1.03 1.04 1.04
2.32 0.90 0.90 0.91 0.92 0.92 0.93 0.94 0.96 0.97 0.99 1.00 1.01 1.02 1.03 1.03 1.04 1.05 1.06
2.20 0.90 0.91 0.91 0.92 0.93 0.94 0.95 0.96 0.98 0.99 1.01 1.02 1.03 1.03 1.04 1.05 1.05 1.07
Overall 0.89 0.89 0.90 0.90 0.91 0.92 0.93 0.94 0.95 0.97 0.98 0.99 0.99 1.00 1.01 1.02 1.02 1.03
Rotation 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90
dmax
6.96 0.99 0.99 1.00 1.01 1.02 1.03 1.03 1.04 1.04 1.05 1.05 1.06 1.07 1.07 1.08 1.09 1.10 1.11
4.92 0.99 1.00 1.01 1.02 1.03 1.04 1.05 1.05 1.06 1.06 1.07 1.07 1.08 1.08 1.09 1.11 1.11 1.12
4.02 1.00 1.01 1.02 1.03 1.04 1.05 1.06 1.07 1.07 1.07 1.08 1.09 1.09 1.10 1.11 1.12 1.13 1.14
3.48 1.01 1.02 1.04 1.04 1.05 1.06 1.07 1.08 1.08 1.09 1.09 1.10 1.11 1.11 1.12 1.13 1.14 1.15
3.11 1.02 1.04 1.05 1.06 1.07 1.08 1.08 1.09 1.09 1.10 1.11 1.11 1.12 1.13 1.14 1.15 1.16 1.17
2.84 1.04 1.05 1.06 1.07 1.08 1.09 1.10 1.10 1.11 1.11 1.12 1.12 1.13 1.14 1.15 1.16 1.17 1.18
2.63 1.05 1.06 1.07 1.08 1.09 1.10 1.11 1.11 1.12 1.13 1.13 1.14 1.15 1.16 1.17 1.18 1.19 1.20
2.46 1.06 1.07 1.08 1.09 1.10 1.11 1.12 1.13 1.13 1.14 1.15 1.15 1.16 1.17 1.18 1.19 1.21 1.22
2.32 1.07 1.08 1.09 1.10 1.12 1.12 1.13 1.14 1.15 1.15 1.16 1.17 1.18 1.18 1.20 1.21 1.22 1.23
2.20 1.08 1.09 1.10 1.12 1.13 1.14 1.15 1.15 1.16 1.16 1.17 1.18 1.19 1.20 1.21 1.23 1.24 1.25
Overall 1.04 1.05 1.07 1.08 1.09 1.09 1.10 1.11 1.11 1.12 1.13 1.13 1.14 1.15 1.16 1.17 1.18 1.19
Rotation 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108
dmax
6.96 1.11 1.12 1.13 1.14 1.14 1.15 1.16 1.18 1.19 1.21 1.21 1.22 1.23 1.24 1.24 1.24 1.26 1.27
4.92 1.13 1.14 1.14 1.15 1.16 1.17 1.18 1.19 1.21 1.22 1.23 1.24 1.24 1.26 1.26 1.27 1.28 1.29
4.02 1.14 1.16 1.16 1.17 1.17 1.19 1.20 1.22 1.23 1.24 1.25 1.26 1.27 1.27 1.28 1.29 1.30 1.31
3.48 1.16 1.17 1.18 1.18 1.19 1.20 1.22 1.23 1.25 1.26 1.27 1.28 1.29 1.30 1.31 1.31 1.33 1.34
3.11 1.17 1.18 1.19 1.20 1.21 1.22 1.24 1.25 1.27 1.28 1.29 1.30 1.31 1.32 1.33 1.34 1.35 1.36
2.84 1.19 1.20 1.21 1.22 1.23 1.24 1.25 1.27 1.29 1.30 1.32 1.32 1.33 1.34 1.35 1.36 1.37 1.39
2.63 1.21 1.22 1.22 1.24 1.25 1.26 1.27 1.29 1.31 1.32 1.34 1.35 1.36 1.37 1.38 1.39 1.40 1.42
2.46 1.22 1.23 1.24 1.25 1.27 1.28 1.30 1.31 1.33 1.35 1.36 1.37 1.38 1.39 1.40 1.41 1.43 1.44
2.32 1.24 1.25 1.26 1.27 1.29 1.30 1.31 1.33 1.35 1.37 1.38 1.40 1.41 1.42 1.43 1.44 1.45 1.47
2.20 1.26 1.27 1.28 1.29 1.30 1.32 1.33 1.36 1.37 1.39 1.41 1.42 1.43 1.44 1.46 1.47 1.48 1.50
Overall 1.20 1.21 1.21 1.23 1.24 1.25 1.27 1.29 1.30 1.31 1.32 1.34 1.35 1.36 1.37 1.37 1.39 1.41
Rotation 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126
dmax
6.96 1.28 1.29 1.30 1.30 1.31 1.32 1.33 1.33 1.35 1.37 1.39 1.40 1.41 1.42 1.43 1.45 1.46 1.48
4.92 1.31 1.31 1.32 1.33 1.33 1.34 1.35 1.36 1.37 1.39 1.41 1.42 1.43 1.45 1.46 1.47 1.49 1.50
4.02 1.33 1.34 1.34 1.35 1.36 1.37 1.38 1.38 1.40 1.41 1.43 1.45 1.45 1.47 1.48 1.50 1.51 1.53
3.48 1.35 1.36 1.37 1.38 1.38 1.39 1.40 1.41 1.42 1.44 1.45 1.47 1.48 1.50 1.51 1.52 1.53 1.55
3.11 1.38 1.39 1.40 1.40 1.41 1.42 1.43 1.43 1.45 1.47 1.48 1.50 1.51 1.52 1.53 1.55 1.56 1.58
2.84 1.40 1.41 1.42 1.43 1.44 1.44 1.46 1.46 1.48 1.50 1.51 1.52 1.54 1.55 1.56 1.57 1.59 1.60
2.63 1.43 1.45 1.45 1.46 1.47 1.47 1.48 1.49 1.50 1.52 1.54 1.55 1.56 1.58 1.59 1.60 1.62 1.63
2.46 1.46 1.47 1.48 1.48 1.50 1.50 1.51 1.52 1.54 1.55 1.57 1.58 1.59 1.61 1.61 1.63 1.65 1.66
2.32 1.48 1.50 1.50 1.52 1.52 1.53 1.54 1.55 1.56 1.58 1.59 1.61 1.62 1.64 1.64 1.66 1.67 1.68
2.20 1.51 1.52 1.53 1.54 1.55 1.56 1.57 1.57 1.59 1.61 1.62 1.64 1.65 1.66 1.67 1.68 1.70 1.71
Overall 1.42 1.43 1.44 1.45 1.45 1.45 1.47 1.48 1.50 1.51 1.52 1.54 1.55 1.57 1.58 1.59 1.60 1.62
Rotation 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144
dmax
6.96 1.50 1.52 1.54 1.57 1.57 1.58 1.59 1.61 1.62 1.65 1.68 1.71 1.76 1.78 1.79 1.74 1.69 1.64
4.92 1.52 1.54 1.56 1.58 1.59 1.60 1.61 1.62 1.65 1.67 1.71 1.75 1.78 1.81 1.81 1.76 1.72 1.65
4.02 1.55 1.57 1.59 1.61 1.62 1.63 1.64 1.64 1.67 1.70 1.73 1.77 1.80 1.83 1.83 1.80 1.74 1.67
3.48 1.57 1.59 1.62 1.63 1.64 1.65 1.66 1.67 1.69 1.72 1.75 1.80 1.83 1.86 1.85 1.82 1.75 1.70
3.11 1.60 1.62 1.64 1.66 1.66 1.68 1.68 1.70 1.72 1.74 1.79 1.82 1.85 1.88 1.88 1.84 1.78 1.72
2.84 1.62 1.65 1.67 1.68 1.69 1.70 1.71 1.73 1.74 1.77 1.81 1.85 1.88 1.90 1.90 1.86 1.81 1.74
2.63 1.65 1.67 1.70 1.71 1.72 1.72 1.74 1.75 1.77 1.80 1.83 1.87 1.91 1.93 1.93 1.89 1.83 1.76
2.46 1.68 1.70 1.72 1.74 1.74 1.75 1.76 1.78 1.79 1.82 1.86 1.90 1.93 1.95 1.96 1.91 1.85 1.78
2.32 1.71 1.73 1.75 1.77 1.77 1.78 1.79 1.80 1.82 1.85 1.89 1.93 1.96 1.98 1.98 1.93 1.87 1.81
2.20 1.74 1.76 1.78 1.79 1.80 1.81 1.81 1.83 1.85 1.88 1.92 1.95 1.98 2.01 2.01 1.96 1.90 1.83
Overall 1.64 1.67 1.68 1.71 1.70 1.72 1.72 1.74 1.77 1.78 1.82 1.86 1.90 1.92 1.92 1.87 1.82 1.75
Rotation 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162
dmax
6.96 1.57 1.53 1.46 1.41 1.38 1.34 1.34 1.34 1.35 1.36 1.37 1.37 1.37 1.37 1.36 1.36 1.36 1.37
4.92 1.60 1.53 1.47 1.42 1.39 1.36 1.36 1.36 1.37 1.37 1.38 1.39 1.39 1.38 1.37 1.37 1.37 1.38
4.02 1.61 1.55 1.49 1.44 1.40 1.38 1.37 1.37 1.38 1.39 1.39 1.40 1.40 1.39 1.39 1.39 1.38 1.39
3.48 1.63 1.56 1.51 1.46 1.43 1.40 1.39 1.39 1.40 1.40 1.41 1.41 1.41 1.41 1.40 1.40 1.40 1.40
3.11 1.65 1.58 1.52 1.48 1.44 1.41 1.41 1.40 1.41 1.42 1.43 1.43 1.43 1.42 1.42 1.41 1.41 1.41
2.84 1.67 1.61 1.54 1.50 1.45 1.43 1.42 1.42 1.43 1.44 1.44 1.44 1.44 1.44 1.43 1.42 1.42 1.43
2.63 1.70 1.62 1.57 1.52 1.47 1.44 1.44 1.44 1.44 1.45 1.46 1.46 1.46 1.45 1.44 1.44 1.44 1.44
2.46 1.71 1.65 1.59 1.54 1.49 1.47 1.45 1.45 1.46 1.47 1.47 1.47 1.47 1.47 1.46 1.45 1.45 1.45
2.32 1.74 1.67 1.61 1.55 1.51 1.48 1.47 1.47 1.47 1.48 1.49 1.49 1.49 1.48 1.47 1.47 1.46 1.46
2.20 1.76 1.69 1.62 1.57 1.53 1.50 1.49 1.49 1.49 1.50 1.50 1.51 1.50 1.49 1.49 1.48 1.48 1.48
Overall 1.68 1.62 1.56 1.51 1.47 1.44 1.43 1.43 1.44 1.44 1.45 1.46 1.45 1.44 1.44 1.43 1.43 1.43
Rotation 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180
dmax
6.96 1.37 1.38 1.39 1.39 1.38 1.38 1.37 1.37 1.37 1.37 1.38 1.39 1.41 1.42 1.43 1.43 1.43 1.43
4.92 1.38 1.39 1.40 1.40 1.39 1.39 1.38 1.37 1.37 1.38 1.39 1.40 1.41 1.42 1.43 1.44 1.44 1.44
4.02 1.40 1.40 1.41 1.41 1.40 1.40 1.39 1.38 1.38 1.39 1.40 1.41 1.42 1.43 1.44 1.44 1.44 1.44
3.48 1.41 1.41 1.42 1.42 1.41 1.40 1.40 1.39 1.39 1.39 1.40 1.41 1.43 1.44 1.44 1.45 1.45 1.45
3.11 1.42 1.43 1.43 1.43 1.42 1.42 1.41 1.40 1.40 1.40 1.41 1.42 1.43 1.44 1.45 1.45 1.45 1.45
2.84 1.43 1.44 1.44 1.44 1.43 1.42 1.41 1.41 1.40 1.41 1.42 1.43 1.44 1.45 1.46 1.46 1.46 1.46
2.63 1.44 1.45 1.45 1.45 1.44 1.43 1.42 1.42 1.41 1.42 1.42 1.43 1.44 1.46 1.46 1.47 1.47 1.47
2.46 1.45 1.46 1.46 1.46 1.45 1.44 1.43 1.42 1.42 1.43 1.43 1.44 1.45 1.46 1.47 1.47 1.47 1.47
2.32 1.47 1.47 1.48 1.47 1.46 1.45 1.44 1.43 1.43 1.43 1.44 1.45 1.46 1.47 1.47 1.48 1.48 1.48
2.20 1.48 1.49 1.49 1.48 1.48 1.46 1.45 1.44 1.44 1.44 1.45 1.46 1.47 1.48 1.48 1.48 1.48 1.48
Overall 1.44 1.45 1.45 1.45 1.44 1.43 1.42 1.41 1.41 1.41 1.42 1.43 1.44 1.45 1.46 1.46 1.46 1.46
Rotation 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198
dmax
6.96 1.43 1.42 1.42 1.41 1.41 1.40 1.40 1.39 1.39 1.38 1.38 1.38 1.38 1.38 1.38 1.38 1.38 1.38
4.92 1.43 1.43 1.42 1.42 1.41 1.41 1.40 1.40 1.39 1.39 1.39 1.38 1.38 1.38 1.38 1.38 1.38 1.38
4.02 1.44 1.43 1.43 1.42 1.42 1.41 1.41 1.40 1.40 1.39 1.39 1.39 1.39 1.39 1.39 1.39 1.39 1.39
3.48 1.44 1.44 1.43 1.43 1.42 1.42 1.41 1.41 1.40 1.40 1.40 1.39 1.39 1.39 1.39 1.39 1.39 1.39
3.11 1.45 1.45 1.44 1.43 1.43 1.42 1.42 1.41 1.41 1.40 1.40 1.40 1.40 1.40 1.40 1.40 1.40 1.40
2.84 1.46 1.45 1.44 1.44 1.43 1.43 1.42 1.42 1.41 1.41 1.41 1.40 1.40 1.40 1.40 1.40 1.40 1.40
2.63 1.46 1.46 1.45 1.44 1.44 1.43 1.43 1.42 1.42 1.41 1.41 1.41 1.41 1.41 1.41 1.41 1.41 1.41
2.46 1.47 1.46 1.45 1.45 1.44 1.44 1.43 1.43 1.42 1.42 1.42 1.41 1.41 1.41 1.41 1.41 1.41 1.41
2.32 1.47 1.47 1.46 1.45 1.45 1.44 1.44 1.43 1.43 1.42 1.42 1.42 1.42 1.42 1.42 1.42 1.42 1.42
2.20 1.48 1.47 1.47 1.46 1.45 1.45 1.44 1.44 1.43 1.43 1.43 1.42 1.42 1.42 1.42 1.42 1.42 1.42
Overall 1.46 1.45 1.45 1.44 1.44 1.43 1.42 1.42 1.42 1.41 1.41 1.41 1.41 1.40 1.41 1.40 1.41 1.40
Rotation 199 200
dmax
6.96 1.38 1.38
4.92 1.38 1.38
4.02 1.39 1.39
3.48 1.39 1.39
3.11 1.40 1.40
2.84 1.40 1.40
2.63 1.41 1.41
2.46 1.41 1.41
2.32 1.42 1.42
2.20 1.42 1.43
Overall 1.41 1.41
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 -0.834 1.2515 1.1803 38131 16
Bfactor Mn(k) 0k Number NumReject
Agreement by batch
Agreement between batches
-------------------------
RMS scatters are shown as SIGMA and SIGM0 for differences
from Mn(I+),Mn(I-) and Mn(Imean) respectively.
Rmerge in this table is the difference from Mn(Imean),
but in later tables Rmerge is the difference from Mn(I+),Mn(I-).
NFR,NPR count those (mixed & unmixed sets) included in SIGMA
NR those in SIGM0 and Rmerge
(mixed & unmixed FULLY/PARTIAL SETS)
NBREJ number of reflections rejected for bad agreement
NBRJM number of reflections rejected for M .gt. 1
(neither valid fully nor partial)
Overall 10082.4 1168.1 8793 26866 1272.8 7.92 0.053 38076 16 0 0.000
Mn(Imean) SIGMA NFR NPR SIGM0 Imean/SIGM0 Rmerge NR NBREJ NBRJM FracRejtd
================================================================================
Rcum :- R-merge up to this range,
Ranom :- Sum |Mn(I+) - Mn(I-)| / Sum (Mn(I+) + Mn(I-))
Rfull :- R-merge for fulls only,
Nref :- number of independent hkl's
SIGMA :- rms scatter of observations
sd :- average standard deviation derived from experimental SDs, after
:- application of SDFAC SDADD
FRCBIAS :- Mean( Mn(If) - Ip )/Mean( Mn(I) )
for Nbias mixed sets only (If is a full if present, else the partial with the smallest number of parts)
Agreement by resolution
By 4SINTH/LASQ bins (all statistics use Mn(I+),Mn(I-)etc)
______________________________________________________________
Overall: 0.048 0.044 0.048 0.030 9051 9992. 1168.1 8.6 836. 15.2 35659 8856 416 -0.042 17119
Rmrg Rfull Rcum Ranom Nanom Av_I SIGMA I/sigma sd Mn(I)/sd Nmeas Nref Ncent FRCBIAS Nbias
Agreement by intensity
BY INTENSITY ranges (all statistics use Mn(I+),Mn(I-)etc)
______________________________________________________________
Overall 0.048 0.044 0.030 9051 9992. 1168.1 8.6 836.3 35659 8856 416 -0.042 17119 -415.0
Rmrg Rfull Ranom Nanom Av_I SIGMA I/Sigma sd Nmeas Nref Ncent FRCBIAS Nbias Abs.BIAS
Completeness & multiplicity
Completeness and multiplicity, including reflections measured only once
=======================================================================
%poss is completeness in the shell, Cm%poss in cumulative to that resolution
The anomalous completeness values (AnomCmpl) are the percentage of possible anomalous differences measured
AnomFrc is the % of measured acentric reflections for which an anomalous difference has been measured
Rmeas: redundancy-independent (multiplicity-weighted) Rmerge or R(r.i.m.) (Rmeas is relative to I+ or I-, RmeasO is relative to overall mean)
PCV: pooled coefficient of variation (PCV is relative to I+ or I-, PCV0 is relative to overall mean)
PCV is a multiplicity-weighted RMS Rmerge
Rpim: precision-indicating (multiplicity-weighted) Rmerge (Rpim is relative to I+ or I-, RpimO is relative to overall mean)
See:- "Improved R-factors for diffraction data analysis in macromolecular crystallography"
Kay Diederichs & P. Andrew Karplus, Nature Structural Biology, 4, 269-275 (1997)
"On the use of the merging R factor as a qualityindicator for X-ray data"
Manfred Weiss & Rolf Hilgenfeld, J.Appl.Cryst. 30, 203-205 (1997)
"Global Indicators of X-ray data quality"
Manfred Weiss, J.Appl.Cryst. 34, 130-135 (2001)
Overall 38131 9611 428 99.2 99.2 4.0 97.9 97.9 2.0 0.065 0.062 0.048 0.043 0.030 0.068 0.070
Nmeas Nref Ncent %poss C%poss Mlplct AnoCmp AnoFrc AnoMlt Rmeas Rmeas0 (Rsym) Rpim RpimO PCV PCV0
Correlation coefficients for anomalous differences & Imean between random subsets within dataset
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The RMS Correlation Ratio (RCR) is calculated from a scatter plot of pairs of DeltaI(anom) from the two subsets
by comparing the RMS value projected on the line with slope = 1 ("correlation") with the RMS value perpendicular
to this ("error"). This ratio will be > 1 if there is an anomalous signal
Axial reflections
Analysis of standard deviations
ANALYSIS OF STANDARD DEVIATIONS
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This plots the distribution of the number of observations
with Chi = (Ihl - Mn(Iothers) )/sqrt[sd(Ihl)**2 + sd(Mn(I))**2] in ranges from -5 to +5 .
If the SD is a true estimate of the error, this distribution should have Mean=0.0 and Sigma=1.0
for all ranges of intensity.
The analysis is repeated for ranges of increasing Imean. The Mean is expected to increase with Imean
since the latter is a weighted mean and sd(Ihl) & Ihl are correlated.
If the Sigma increases with Imean, increase the value of SdAdd.
Current values of SD corrections are:-SdFac * Sqrt[sd(I)**2 + SdB I + (SdAdd I)**2]
Fulls Partials
Run SdFac SdB SdAdd SdFac SdB SdAdd
1 2.58142 0.00000 0.02000 2.39332 0.00000 0.02000
TOTALS:
0 -481. 621600. 28626. 8793 -0.19 1.17 25690. 26866 0.07 1.10
Range Imin Imax Irms Number MeanFull SigmaFull Irms Number MeanPart SigmaPartial
Fully_recordeds Partially_recordeds
In the following analyses,
Chi = (Ihl - Mn(Iothers) )/sqrt[sd(Ihl)**2 + sd(Mn(I))**2]
Chi**2 analysis by position of detector (Xdet, Ydet)
Each entry is 10 * Chi**2 (ie relative discrepancy **2)
Xdet 153 307 460 614 768 921 1075 1228 1382 1536 1689 1843 1996 2150 2304 2457 2611 2764 2918
Ydet
153 0 0 0 0 0 11 13 10 17 0 18 13 10 16 0 0 0 0 0 0
307 0 0 0 0 9 10 17 11 9 0 9 11 14 11 8 0 0 0 0 0
460 0 0 0 9 9 8 16 9 17 0 17 14 13 9 8 9 10 0 0 0
614 0 0 8 10 12 11 17 16 25 21 14 31 16 13 13 9 8 1 0 0
768 0 8 9 13 17 17 16 13 14 11 18 13 22 14 13 14 8 11 0 0
921 10 8 9 10 11 12 10 10 10 5 12 10 12 8 13 12 9 7 7 0
1075 8 8 10 14 14 12 17 16 14 18 6 13 16 15 13 18 11 9 5 0
1228 10 8 15 18 13 12 9 16 9 24 14 19 14 11 12 19 16 10 12 0
1382 9 9 12 16 13 13 11 16 13 26 14 15 10 12 13 16 17 10 9 0
1536 9 10 12 10 13 12 13 12 14 260 13 14 13 11 12 15 13 10 10 0
1689 10 9 10 15 9 13 13 12 16 187 15 13 17 14 13 15 10 9 9 0
1843 10 10 11 20 13 12 10 15 18 12 7 14 13 9 12 20 11 9 7 0
1996 8 10 15 16 15 10 18 14 23 19 8 9 20 12 10 10 10 8 8 0
2150 3 9 15 18 16 13 12 15 22 5 9 10 12 13 11 9 10 8 6 0
2304 0 12 19 14 22 25 21 32 14 23 12 24 17 16 14 15 12 9 0 0
2457 0 0 10 13 15 16 22 28 37 28 17 12 16 10 13 15 11 0 0 0
2611 0 0 11 11 14 14 20 23 12 50 11 8 12 12 9 7 0 0 0 0
2764 0 0 0 0 10 12 10 13 19 0 16 8 10 14 10 0 0 0 0 0
2918 0 0 0 0 0 5 12 10 12 0 10 9 11 4 0 0 0 0 0 0
3072 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 153 307 460 614 768 921 1075 1228 1382 1536 1689 1843 1996 2150 2304 2457 2611 2764 2918
Ydet
153 0 0 0 0 0 6 -1 -2 -6 0 -1 -1 -3 12 0 0 0 0 0 0
307 0 0 0 0 0 1 1 -2 -1 0 1 2 2 0 1 0 0 0 0 0
460 0 0 0 0 1 1 0 -2 -7 0 -2 -1 -3 0 1 1 -1 0 0 0
614 0 0 -1 -1 -2 -1 -2 -4 -11 -14 -1 -3 -3 -2 -2 0 2 4 0 0
768 0 1 2 0 2 4 2 -3 -4 -2 -1 -2 0 -3 -2 -1 0 1 0 0
921 -5 1 1 2 3 3 -2 -2 -2 0 4 1 -2 -1 -3 -3 1 0 -6 0
1075 1 1 2 1 1 -2 -7 -6 -6 -7 -1 0 -7 -5 -3 -1 -1 1 0 0
1228 -1 0 3 2 2 1 -1 2 4 -3 1 1 -3 -1 -2 0 1 1 2 0
1382 0 2 5 2 3 2 2 1 -2 3 3 -2 -1 0 0 0 3 0 1 0
1536 -1 0 3 2 2 3 0 -1 -1 14 -1 -4 -3 0 2 2 2 1 0 0
1689 -2 1 1 0 1 5 4 4 3 -5 1 -2 -2 -1 0 2 3 0 0 0
1843 0 -1 -1 -1 1 4 0 5 7 0 2 1 -4 1 1 2 1 0 -1 0
1996 -1 -1 -3 -4 -4 -4 -7 2 7 -3 0 -4 -10 -2 0 2 3 1 -1 0
2150 3 -1 -3 -5 -5 -3 -4 2 7 0 1 3 -3 -1 1 -1 1 1 1 0
2304 0 -2 -2 -2 -5 -6 -5 0 3 -8 -2 5 1 2 3 2 1 2 0 0
2457 0 0 -1 -1 -3 -5 0 1 3 -17 -7 -1 2 -1 2 1 1 0 0 0
2611 0 0 6 -1 -1 -3 0 0 -2 -22 -3 0 5 2 2 0 0 0 0 0
2764 0 0 0 0 0 0 2 -1 -4 0 -1 3 1 1 3 0 0 0 0 0
2918 0 0 0 0 0 -3 1 -4 -2 0 -1 3 1 -2 0 0 0 0 0 0
3072 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 153 307 460 614 768 921 1075 1228 1382 1536 1689 1843 1996 2150 2304 2457 2611 2764 2918
Ydet
153 0 0 0 0 0 7 26 41 20 0 15 41 20 4 0 0 0 0 0 0
307 0 0 0 0 47 108 78 68 25 0 22 60 70 106 46 0 0 0 0 0
460 0 0 0 100 141 132 81 76 31 0 30 65 83 124 150 96 4 0 0 0
614 0 0 115 164 141 130 88 71 42 3 35 67 91 133 164 182 115 1 0 0
768 0 68 194 174 148 130 91 81 42 6 34 74 87 137 165 190 206 72 0 0
921 9 206 196 187 161 128 88 90 44 12 51 79 95 139 168 200 209 203 10 0
1075 71 178 172 160 129 109 65 62 37 13 40 69 72 116 143 159 176 189 67 0
1228 170 231 218 193 167 141 92 73 52 17 50 70 94 155 170 192 220 237 173 0
1382 216 250 229 188 180 156 97 70 45 11 45 78 93 147 182 199 226 244 229 0
1536 462 490 450 411 346 283 187 161 55 12 59 152 196 285 358 416 454 494 465 0
1689 228 244 225 195 172 147 95 76 40 17 36 77 95 153 182 189 230 252 209 0
1843 174 239 220 188 177 151 98 68 46 21 48 70 87 151 169 191 214 233 175 0
1996 70 181 178 154 141 112 77 70 38 14 36 63 63 104 126 157 174 185 74 0
2150 14 201 213 194 161 139 93 82 42 13 39 69 81 114 146 176 182 203 11 0
2304 0 75 200 183 162 132 88 74 38 7 32 65 73 116 140 152 177 63 0 0
2457 0 1 116 175 155 133 87 67 34 2 27 58 75 108 129 148 105 0 0 0
2611 0 0 5 109 142 121 78 71 31 1 21 50 66 100 122 87 0 0 0 0
2764 0 0 0 0 51 102 66 62 26 0 12 42 59 86 36 0 0 0 0 0
2918 0 0 0 0 0 5 27 38 17 0 13 22 21 5 0 0 0 0 0 0
3072 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
================================================
Normal probability analysis of anomalous differences
====== Anomalous differences ======
Number Slope Intercept
All data: 9051 1.054 -0.052
Data within expected delta 0.90: 5719 0.934 -0.043
================================================
Normal probability analysis, by run & partiality
====== Run number: 1, fulls ======
Number Slope Intercept
All data: 8798 1.168 -0.192
Data within expected delta 0.90: 5560 1.032 -0.178
====== Run number: 1, summed partials ======
Number Slope Intercept
All data: 26877 1.088 0.065
Data within expected delta 0.90: 16983 0.963 0.072
====== Run number: 1, fulls against fulls only ======
Number Slope Intercept
All data: 2651 1.211 0.000
Data within expected delta 0.90: 1675 1.031 0.001
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Final assessment of SDcorrection multipliers
Run Fulls Partials
SdFac_used _corrected _fullsonly SdFac_used _corrected
1 2.5814 2.6627 2.6627 2.3933 2.3039
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Summary data for Project: Unspecified Crystal: one4_2_E3 Dataset: Unspecified
Overall OuterShell
Low resolution limit 55.73 2.32
High resolution limit 2.20 2.20
Rmerge 0.048 0.267
Rmeas (within I+/I-) 0.065 0.360
Rmeas (all I+ & I-) 0.062 0.355
Rpim (within I+/I-) 0.043 0.240
Rpim (all I+ & I-) 0.030 0.175
Fractional partial bias -0.042 -0.165
Total number of observations 38131 5677
Total number unique 9611 1415
Mean((I)/sd(I)) 15.2 4.0
Completeness 99.2 99.7
Multiplicity 4.0 4.0
Anomalous completeness 97.9 98.1
Anomalous multiplicity 2.0 2.0
DelAnom correlation between half-sets -0.135 -0.074
Mid-Slope of Anom Normal Probability 0.934
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Scala: ** Normal termination **
Times: User: 5.3s System: 0.4s Elapsed: 0:06