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### CCP4 6.0: Scala version 6.0 : ##
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User: mpr Run date: 16/ 6/2006 Run time: 13:50:13
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_mpr78_p21_6_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
mpr78_1
Unspecified
45.2896 100.0178 71.9303 90.0000 104.4158 90.0000
0.97946
* Number of Columns = 18
* Number of Reflections = 149135
* Missing value set to NaN in input mtz file
* Number of Batches = 180
* 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)
45.2896 100.0178 71.9303 90.0000 104.4158 90.0000
* Resolution Range :
0.00010 0.15379 ( 100.000 - 2.550 A )
* Sort Order :
1 2 3 4 5
* Space group = 'P21' (number 4)
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: "P 1 21 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 4 "P 1 21 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
===== Dataset: Unspecified/mpr78_1/Unspecified
Run(s): 1
* Wavelength and cell extracted from Batch headers, with rms variation:
* Wavelength: 0.979462 Cell: 45.290 100.018 71.930 90.000 104.416 90.000
* rms 0.000000 rms 0.013 0.015 0.000 0.000 0.000 0.000
Wavelength: 0.979460 Cell: 45.290 100.018 71.930 90.000 104.416 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: 100.0000 2.5500
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 c*, angle 44.4
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/mpr78_1/Unspecified
Relative B-factor: 10 factors at intervals of 20.00 on rotation
Scales:
Along rotation axis: 37 scales at intervals of 5.00
No variation of scale with detector coordinate
===========================================
Working array size = 50
Note that the number of ranges is one less than the number of scale factors
Initial scales for run 1
1.0000 1.0259 0.9624 0.9636 0.9945 0.9238 0.8828 0.8680 0.8759 0.8611
0.8607 0.9160 0.9098 0.8568 0.9176 0.9779 1.0171 0.9915 0.9463 0.9333
0.8879 0.9042 0.8987 0.9091 0.9793 0.9939 1.0341 0.9646 0.9307 1.0178
1.0149 0.9955 1.0228 1.0316 0.9832 1.0194 1.0716
===== Cycle 1 =====
Residual Sum( w Del**2) = 0.212E+06, restraint residual = 0.00 , total residual = 0.421E+06
Sum( w Del**2) / (m-n) = 4.972
2 eigenvalues filtered out, smallest = -0.448E-09, largest filtered = 0.345E-09 Damping factor = 0.000
42665 observations used from 11666 independent reflections
Whole reflections rejected (all observations):
8475 too weak
0 outliers
B-factors normalised on point 3 in run 1
Mean and maximum shift/sd : 9.171 21.728 (parameter 8 B1.8 )
FORMATTED UNKNOWN file opened on unit 1
Logical name: SCALES, Filename: SCALES
===== Cycle 2 =====
Residual Sum( w Del**2) = 0.888E+05, restraint residual = 0.00 , total residual = 0.286E+06
Sum( w Del**2) / (m-n) = 2.210
2 eigenvalues filtered out, smallest = -0.427E-09, largest filtered = 0.645E-09 Damping factor = 0.000
40227 observations used from 11035 independent reflections
Whole reflections rejected (all observations):
8476 too weak
630 outliers
36 Emax limit
B-factors normalised on point 3 in run 1
Mean and maximum shift/sd : 0.953 2.492 (parameter 7 B1.7 )
===== Cycle 3 =====
Residual Sum( w Del**2) = 0.886E+05, restraint residual = 0.00 , total residual = 0.286E+06
Sum( w Del**2) / (m-n) = 2.205
2 eigenvalues filtered out, smallest = 0.142E-09, largest filtered = 0.440E-09 Damping factor = 0.000
40199 observations used from 11027 independent reflections
Whole reflections rejected (all observations):
8476 too weak
638 outliers
32 Emax limit
B-factors normalised on point 3 in run 1
Mean and maximum shift/sd : 0.179 0.672 (parameter 7 B1.7 )
===== Cycle 4 =====
Residual Sum( w Del**2) = 0.887E+05, restraint residual = 0.00 , total residual = 0.286E+06
Sum( w Del**2) / (m-n) = 2.208
2 eigenvalues filtered out, smallest = -0.268E-09, largest filtered = 0.821E-10 Damping factor = 0.000
40222 observations used from 11033 independent reflections
Whole reflections rejected (all observations):
8476 too weak
632 outliers
32 Emax limit
B-factors normalised on point 3 in run 1
Mean and maximum shift/sd : 0.072 0.190 (parameter 12 K1.2.1 )
=== Shifts for cycle 4
Run number 1
Parameter: B1.1 B1.2 B1.3 B1.4 B1.5 B1.6 B1.7 B1.8 B1.9 B1.10
Old value: -2.050 -0.432 0.191 -0.976 -2.900 -2.355 -3.077 -3.071 -2.806 -2.552
Shift : 0.000 -0.002 0.000 0.004 0.006 -0.004 0.001 -0.001 -0.003 -0.001
New value: -2.050 -0.434 0.191 -0.972 -2.895 -2.359 -3.076 -3.072 -2.809 -2.553
Error : 0.123 0.108 0.103 0.111 0.107 0.098 0.094 0.095 0.094 0.114
Number : 5256 9443 10222 10063 10239 11032 11940 12138 10647 5669
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 1.108 0.991 1.072 0.960 1.043 0.945 1.016 0.975 1.030
Shift : 0.000 -0.002 0.000 -0.001 0.000 -0.001 0.000 -0.001 -0.001 -0.001
New value: 1.000 1.107 0.991 1.071 0.960 1.042 0.945 1.016 0.974 1.029
Error : 0.008 0.009 0.007 0.008 0.006 0.008 0.006 0.007 0.007 0.008
Number : 1818 2929 3792 3800 3721 3648 3641 3633 3607 3623
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: 1.013 1.038 1.019 1.048 0.999 1.017 0.973 0.993 1.007 1.046
Shift : 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000 -0.001 -0.001 0.000
New value: 1.013 1.037 1.018 1.048 0.998 1.017 0.972 0.992 1.006 1.046
Error : 0.007 0.008 0.008 0.008 0.007 0.008 0.007 0.007 0.007 0.007
Number : 3589 3563 3555 3528 3513 3495 3507 3567 3656 3777
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: 1.066 1.051 1.151 1.076 1.157 1.085 1.121 1.120 1.176 1.133
Shift : -0.001 -0.001 -0.001 -0.001 -0.001 -0.001 -0.001 -0.001 -0.001 -0.001
New value: 1.065 1.050 1.150 1.076 1.156 1.084 1.121 1.119 1.176 1.132
Error : 0.007 0.007 0.008 0.007 0.008 0.007 0.008 0.007 0.008 0.008
Number : 3909 4021 4147 4285 4411 4328 4405 4426 4276 4287
Parameter: K1.31.1 K1.32.1 K1.33.1 K1.34.1 K1.35.1 K1.36.1 K1.37.1
Old value: 1.133 1.082 1.131 1.057 1.105 0.991 1.069
Shift : -0.001 -0.001 0.000 -0.001 -0.001 -0.001 -0.001
New value: 1.132 1.081 1.130 1.056 1.104 0.990 1.069
Error : 0.007 0.007 0.008 0.007 0.008 0.007 0.008
Number : 4207 4214 4113 4084 3991 3075 1923
Final scale factors
************************************************************************************************************************
Final scale factors:
====================
============ Run 1 =============
Relative B-factors:
1 2 3 4 5 6 7 8 9 10
B-smooth: -1.9 -0.5 0.0 -1.1 -2.6 -2.5 -3.0 -3.0 -2.8 -2.6
B-factor: -2.1 -0.4 0.2 -1.0 -2.9 -2.4 -3.1 -3.1 -2.8 -2.6
sd: 0.1 0.1 0.1 0.1 0.1 0.1 0.1 0.1 0.1 0.1
Position: 0.0 20.0 40.0 60.0 80.0 100.0 120.0 140.0 160.0 180.0
Scales -- smoothed, individual, (sd):
1 2 3 4 5 6 7 8
1.027 1.057 1.030 1.028 0.998 1.002 0.979 0.991
1.000 1.107 0.991 1.071 0.960 1.042 0.945 1.016
(0.008) (0.009) (0.007) (0.008) (0.006) (0.008) (0.006) (0.007)
Rotation 0.00 5.00 10.00 15.00 20.00 25.00 30.00 35.00
9 10 11 12 13 14 15 16
0.994 1.014 1.021 1.028 1.028 1.031 1.012 1.003
0.974 1.029 1.013 1.037 1.018 1.048 0.998 1.017
(0.007) (0.008) (0.007) (0.008) (0.008) (0.008) (0.007) (0.008)
Rotation 40.00 45.00 50.00 55.00 60.00 65.00 70.00 75.00
17 18 19 20 21 22 23 24
0.986 0.991 1.011 1.041 1.058 1.073 1.111 1.107
0.972 0.992 1.006 1.046 1.065 1.050 1.150 1.076
(0.007) (0.007) (0.007) (0.007) (0.007) (0.007) (0.008) (0.007)
Rotation 80.00 85.00 90.00 95.00 100.00 105.00 110.00 115.00
25 26 27 28 29 30 31 32
1.122 1.106 1.112 1.131 1.154 1.141 1.121 1.102
1.156 1.084 1.121 1.119 1.176 1.132 1.132 1.081
(0.008) (0.007) (0.008) (0.007) (0.008) (0.008) (0.007) (0.007)
Rotation 120.00 125.00 130.00 135.00 140.00 145.00 150.00 155.00
33 34 35 36 37
1.103 1.081 1.068 1.029 1.046
1.130 1.056 1.104 0.990 1.069
(0.008) (0.007) (0.008) (0.007) (0.008)
Rotation 160.00 165.00 170.00 175.00 180.00
================================================================================
================================================================================
================================================================================
------ 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 = 6744.
Outliers with two observations will be kept
===========================
Normal probability analysis
====== Run number: 1, Fulls ======
Number Slope Intercept
All data: 14105 2.072 -0.215
Data within expected delta 0.90: 8913 1.946 -0.219
====== Run number: 1, Partials ======
Number Slope Intercept
All data: 64476 1.852 0.003
Data within expected delta 0.90: 40742 1.697 0.002
Update of SDcorrection parameters:
Fulls Partials
initial values: 1.0000 0.0000 0.0200 1.0000 0.0000 0.0200
changed to: 1.9460 1.6972
==========================================
================================================
Normal probability analysis of anomalous differences
====== Anomalous differences ======
Number Slope Intercept
All data: 19201 0.884 -0.006
Data within expected delta 0.90: 12133 0.833 -0.007
Outlier rejection limits limits for I+ v I- have been adjusted by a factor 3.700 * 0.833 (AnomProbSlope)
==== For all observations including I+ & I- ====
Reflections measured 3 or more times: 11.083 maximum deviation from weighted mean of all other observations
Reflections measured twice: 11.083 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: -5 1 21 104 5.344 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -5 1 21 127 5.283 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -5 1 21 126 5.280 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -5 1 21 102 5.328 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -5 3 20 105 5.024 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -5 3 20 125 4.954 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -5 3 20 123 4.971 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -5 3 20 98 5.052 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -4 1 21 110 6.207 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -4 1 21 133 6.130 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -4 1 21 133 6.125 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -4 1 21 108 6.136 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -4 3 22 112 6.262 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -4 3 22 134 6.215 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -4 3 22 135 6.247 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -4 3 22 107 6.207 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -4 5 22 113 4.879 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -4 5 22 135 4.904 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -4 5 22 135 4.947 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -4 5 22 104 4.929 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -3 1 22 116 6.732 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -3 1 22 141 6.714 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -3 1 22 141 6.825 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -3 1 22 115 6.652 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -3 1 23 116 5.305 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -3 1 23 142 5.382 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -3 1 23 142 5.358 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -3 1 23 115 5.330 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -3 3 22 117 6.311 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -3 3 22 140 6.426 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -3 3 22 142 6.431 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -3 3 22 114 6.398 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -3 11 24 119 4.479 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -3 11 24 142 4.564 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -3 11 24 152 4.528 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -3 13 22 152 4.325 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -2 1 22 122 5.938 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -2 1 22 147 5.935 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -2 1 22 148 6.091 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -2 1 22 121 6.110 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -2 11 23 124 4.777 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -2 11 23 145 4.804 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -2 11 23 160 4.870 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -2 11 23 112 4.742 acentric
WRITTEN OUTPUT MTZ FILE
Logical Name: HKLOUT Filename: /tmp/junk_mpr78_p21_6_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
mpr78_1
Unspecified
45.2896 100.0178 71.9303 90.0000 104.4158 90.0000
0.97946
* Number of Columns = 9
* Number of Reflections = 20207
* 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)
45.2896 100.0178 71.9303 90.0000 104.4158 90.0000
* Resolution Range :
0.00010 0.15379 ( 100.018 - 2.550 A )
* Sort Order :
1 2 3 4 5
* Space group = 'P21' (number 4)
Number of observations read : 149135
Number of unique reflections read : 20328
Number of observations output : 20207
Number of outliers rejected : 4
Number of observations rejected on Emax limit : 44
Number of observations outside resolution limits : 1
Number of outliers rejected between I+ & I- : 4
(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 1.800 1.800
PKratio too large 407 0 14.270 1.160
Negative < 5sigma 44 0
BG gradient too large 40 0 0.075 0.029
Profile-fitted overloads 259 0
Spots on edge 6011 0
Statistics below are accumulated from:- 20121 unique reflections, 73408 observations
(of which 16665 are fully recorded, 56743 are summed partials, 0 are scaled partials)
this excludes 48 good observations measured once only
Maximum number of parts in a partially recorded reflection: 5
7 partial sets with too many parts
1702 partial sets with total fraction too small
126 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
8.06 1.05 1.05 1.06 1.06 1.07 1.06 1.06 1.05 1.04 1.04 1.04 1.03 1.03 1.03 1.03 1.03 1.02 1.02
5.70 1.05 1.06 1.07 1.08 1.08 1.08 1.07 1.06 1.06 1.05 1.04 1.04 1.04 1.04 1.04 1.04 1.03 1.02
4.66 1.07 1.07 1.08 1.09 1.09 1.09 1.08 1.07 1.06 1.06 1.05 1.05 1.05 1.05 1.05 1.04 1.04 1.03
4.03 1.08 1.09 1.10 1.10 1.10 1.10 1.09 1.09 1.08 1.07 1.06 1.06 1.06 1.06 1.05 1.05 1.04 1.03
3.61 1.10 1.11 1.11 1.12 1.12 1.12 1.11 1.10 1.09 1.08 1.07 1.07 1.07 1.07 1.06 1.06 1.05 1.04
3.29 1.12 1.12 1.13 1.13 1.13 1.13 1.12 1.11 1.10 1.09 1.08 1.08 1.08 1.07 1.07 1.06 1.05 1.04
3.05 1.13 1.14 1.14 1.15 1.15 1.14 1.13 1.12 1.11 1.10 1.09 1.09 1.08 1.08 1.08 1.07 1.06 1.05
2.85 1.15 1.15 1.16 1.16 1.16 1.16 1.15 1.14 1.12 1.11 1.10 1.10 1.09 1.09 1.08 1.08 1.06 1.05
2.69 1.17 1.17 1.17 1.18 1.18 1.17 1.16 1.15 1.13 1.12 1.11 1.11 1.10 1.10 1.09 1.08 1.07 1.06
2.55 1.18 1.18 1.19 1.19 1.19 1.18 1.17 1.16 1.15 1.13 1.12 1.12 1.11 1.11 1.10 1.09 1.08 1.06
Overall 1.13 1.13 1.14 1.14 1.14 1.14 1.13 1.12 1.10 1.10 1.09 1.08 1.08 1.08 1.07 1.07 1.06 1.05
Rotation 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36
dmax
8.06 1.01 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.99 0.99 0.98 0.98 0.98 0.98 0.99 0.99 0.99
5.70 1.01 1.01 1.00 1.00 1.00 1.01 1.01 1.00 1.00 0.99 0.99 0.98 0.98 0.98 0.98 0.99 0.99 0.99
4.66 1.02 1.01 1.01 1.01 1.01 1.01 1.01 1.01 1.00 0.99 0.99 0.98 0.98 0.98 0.98 0.99 0.99 0.99
4.03 1.02 1.02 1.01 1.01 1.01 1.01 1.01 1.01 1.00 1.00 0.99 0.98 0.98 0.98 0.98 0.99 0.99 0.99
3.61 1.03 1.02 1.02 1.01 1.01 1.01 1.01 1.01 1.00 1.00 0.99 0.99 0.98 0.98 0.98 0.99 0.99 0.99
3.29 1.03 1.02 1.02 1.02 1.02 1.02 1.01 1.01 1.01 1.00 0.99 0.99 0.98 0.98 0.98 0.99 0.99 0.99
3.05 1.04 1.03 1.02 1.02 1.02 1.02 1.02 1.01 1.01 1.00 0.99 0.99 0.98 0.98 0.98 0.99 0.99 0.99
2.85 1.04 1.03 1.03 1.03 1.02 1.02 1.02 1.02 1.01 1.00 0.99 0.99 0.98 0.98 0.99 0.99 0.99 0.99
2.69 1.05 1.04 1.03 1.03 1.03 1.03 1.02 1.02 1.01 1.00 1.00 0.99 0.99 0.98 0.99 0.99 0.99 0.99
2.55 1.05 1.04 1.04 1.03 1.03 1.03 1.02 1.02 1.01 1.00 1.00 0.99 0.99 0.98 0.99 0.99 0.99 0.99
Overall 1.03 1.03 1.02 1.02 1.02 1.02 1.02 1.01 1.01 1.00 0.99 0.99 0.98 0.98 0.98 0.99 0.99 0.99
Rotation 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54
dmax
8.06 0.99 0.99 0.99 0.99 1.00 1.00 1.00 1.01 1.01 1.02 1.02 1.02 1.02 1.02 1.02 1.03 1.03 1.03
5.70 0.99 0.99 0.99 0.99 1.00 1.00 1.00 1.01 1.01 1.02 1.02 1.02 1.02 1.03 1.03 1.03 1.03 1.03
4.66 0.99 0.99 0.99 0.99 1.00 1.00 1.00 1.01 1.01 1.02 1.02 1.02 1.03 1.03 1.03 1.03 1.04 1.04
4.03 0.99 0.99 0.99 0.99 0.99 1.00 1.00 1.01 1.02 1.02 1.02 1.03 1.03 1.03 1.03 1.04 1.04 1.04
3.61 0.99 0.99 0.99 0.99 1.00 1.00 1.00 1.01 1.02 1.02 1.02 1.03 1.03 1.03 1.04 1.04 1.04 1.05
3.29 0.99 0.99 0.99 0.99 1.00 1.00 1.00 1.01 1.02 1.02 1.03 1.03 1.03 1.04 1.04 1.04 1.05 1.05
3.05 0.99 0.99 0.99 0.99 1.00 1.00 1.00 1.01 1.02 1.02 1.03 1.03 1.04 1.04 1.04 1.05 1.05 1.06
2.85 0.99 0.99 0.99 0.99 1.00 1.00 1.01 1.01 1.02 1.02 1.03 1.03 1.04 1.04 1.05 1.05 1.06 1.06
2.69 0.99 0.99 0.99 0.99 1.00 1.00 1.01 1.01 1.02 1.02 1.03 1.04 1.04 1.05 1.05 1.06 1.06 1.07
2.55 0.99 0.99 0.99 0.99 1.00 1.00 1.01 1.01 1.02 1.03 1.03 1.04 1.04 1.05 1.05 1.06 1.07 1.07
Overall 0.99 0.99 0.99 0.99 1.00 1.00 1.00 1.01 1.02 1.02 1.03 1.03 1.03 1.04 1.04 1.05 1.05 1.05
Rotation 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72
dmax
8.06 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.04 1.04 1.04 1.04 1.04 1.03 1.03 1.03 1.02 1.02 1.02
5.70 1.03 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.05 1.05 1.05 1.05 1.05 1.04 1.04 1.04 1.03 1.03
4.66 1.04 1.04 1.04 1.05 1.05 1.05 1.05 1.05 1.06 1.06 1.06 1.06 1.06 1.06 1.05 1.05 1.05 1.05
4.03 1.04 1.05 1.05 1.05 1.05 1.06 1.06 1.06 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07
3.61 1.05 1.05 1.06 1.06 1.06 1.07 1.07 1.07 1.08 1.08 1.08 1.09 1.09 1.08 1.08 1.08 1.08 1.08
3.29 1.06 1.06 1.06 1.07 1.07 1.07 1.08 1.08 1.09 1.09 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10
3.05 1.06 1.07 1.07 1.07 1.08 1.08 1.09 1.09 1.10 1.10 1.11 1.11 1.11 1.11 1.11 1.11 1.12 1.12
2.85 1.07 1.07 1.08 1.08 1.09 1.09 1.09 1.10 1.11 1.11 1.12 1.12 1.13 1.13 1.13 1.13 1.13 1.14
2.69 1.07 1.08 1.08 1.09 1.09 1.10 1.10 1.11 1.12 1.12 1.13 1.14 1.14 1.14 1.14 1.15 1.15 1.16
2.55 1.08 1.08 1.09 1.10 1.10 1.11 1.11 1.12 1.13 1.13 1.14 1.15 1.15 1.16 1.16 1.16 1.17 1.17
Overall 1.06 1.06 1.07 1.07 1.07 1.08 1.08 1.09 1.09 1.10 1.10 1.11 1.11 1.11 1.11 1.11 1.11 1.11
Rotation 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90
dmax
8.06 1.02 1.02 1.02 1.01 1.01 1.01 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.01 1.01 1.01 1.02 1.02
5.70 1.03 1.03 1.03 1.03 1.03 1.02 1.02 1.02 1.01 1.02 1.02 1.02 1.02 1.02 1.03 1.03 1.04 1.04
4.66 1.05 1.05 1.05 1.05 1.05 1.05 1.04 1.04 1.04 1.03 1.04 1.04 1.04 1.05 1.05 1.05 1.06 1.06
4.03 1.07 1.07 1.07 1.07 1.07 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.07 1.07 1.08 1.08 1.08
3.61 1.09 1.09 1.09 1.09 1.09 1.09 1.08 1.08 1.08 1.08 1.08 1.08 1.09 1.09 1.09 1.10 1.10 1.11
3.29 1.10 1.11 1.11 1.11 1.11 1.11 1.10 1.10 1.10 1.10 1.11 1.11 1.11 1.11 1.12 1.12 1.12 1.13
3.05 1.12 1.13 1.13 1.13 1.13 1.13 1.13 1.12 1.12 1.13 1.13 1.13 1.13 1.14 1.14 1.14 1.15 1.15
2.85 1.14 1.15 1.15 1.15 1.15 1.15 1.15 1.15 1.15 1.15 1.15 1.15 1.16 1.16 1.17 1.17 1.17 1.18
2.69 1.16 1.17 1.17 1.17 1.17 1.17 1.17 1.17 1.17 1.17 1.17 1.18 1.18 1.19 1.19 1.19 1.19 1.20
2.55 1.18 1.19 1.19 1.19 1.20 1.19 1.19 1.19 1.19 1.20 1.20 1.20 1.21 1.21 1.21 1.22 1.22 1.23
Overall 1.12 1.12 1.12 1.13 1.12 1.12 1.12 1.11 1.12 1.11 1.12 1.12 1.12 1.13 1.13 1.14 1.14 1.14
Rotation 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108
dmax
8.06 1.03 1.03 1.04 1.04 1.05 1.06 1.06 1.06 1.07 1.07 1.07 1.07 1.08 1.08 1.09 1.09 1.10 1.11
5.70 1.04 1.05 1.06 1.06 1.07 1.07 1.08 1.08 1.09 1.09 1.09 1.09 1.09 1.10 1.10 1.11 1.12 1.13
4.66 1.07 1.07 1.08 1.09 1.09 1.09 1.10 1.10 1.11 1.11 1.11 1.11 1.12 1.12 1.12 1.13 1.14 1.15
4.03 1.09 1.09 1.10 1.10 1.11 1.12 1.12 1.13 1.13 1.13 1.13 1.13 1.14 1.14 1.15 1.15 1.16 1.17
3.61 1.11 1.12 1.12 1.13 1.13 1.14 1.14 1.15 1.15 1.15 1.15 1.16 1.16 1.16 1.17 1.18 1.19 1.20
3.29 1.13 1.14 1.14 1.15 1.16 1.16 1.17 1.17 1.17 1.18 1.18 1.18 1.18 1.19 1.19 1.20 1.21 1.22
3.05 1.16 1.16 1.17 1.17 1.18 1.18 1.19 1.19 1.20 1.20 1.20 1.20 1.20 1.21 1.22 1.22 1.24 1.25
2.85 1.18 1.18 1.19 1.20 1.20 1.21 1.21 1.21 1.22 1.22 1.22 1.22 1.23 1.24 1.24 1.25 1.26 1.27
2.69 1.20 1.21 1.21 1.22 1.22 1.23 1.24 1.24 1.24 1.24 1.25 1.25 1.25 1.26 1.26 1.27 1.29 1.30
2.55 1.23 1.23 1.24 1.24 1.25 1.25 1.26 1.26 1.27 1.27 1.27 1.27 1.28 1.28 1.29 1.30 1.31 1.33
Overall 1.15 1.15 1.16 1.17 1.16 1.17 1.18 1.18 1.19 1.19 1.19 1.19 1.19 1.20 1.21 1.21 1.22 1.24
Rotation 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126
dmax
8.06 1.12 1.12 1.13 1.13 1.13 1.12 1.12 1.12 1.13 1.13 1.13 1.14 1.14 1.14 1.13 1.13 1.13 1.12
5.70 1.14 1.15 1.15 1.15 1.15 1.14 1.14 1.14 1.15 1.15 1.16 1.17 1.16 1.16 1.16 1.15 1.15 1.14
4.66 1.16 1.17 1.17 1.17 1.17 1.17 1.17 1.17 1.18 1.18 1.19 1.19 1.19 1.19 1.18 1.18 1.17 1.17
4.03 1.18 1.19 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.21 1.21 1.22 1.22 1.21 1.21 1.20 1.21 1.20
3.61 1.21 1.22 1.22 1.22 1.22 1.22 1.22 1.22 1.23 1.24 1.24 1.24 1.24 1.24 1.24 1.24 1.23 1.23
3.29 1.23 1.25 1.25 1.25 1.25 1.25 1.25 1.25 1.26 1.26 1.27 1.27 1.27 1.27 1.27 1.26 1.26 1.26
3.05 1.26 1.27 1.28 1.28 1.28 1.28 1.28 1.28 1.29 1.29 1.30 1.30 1.31 1.30 1.30 1.29 1.29 1.29
2.85 1.29 1.30 1.30 1.30 1.30 1.31 1.31 1.31 1.31 1.32 1.33 1.33 1.33 1.33 1.33 1.33 1.32 1.32
2.69 1.31 1.33 1.33 1.33 1.33 1.33 1.34 1.34 1.35 1.35 1.36 1.36 1.37 1.37 1.36 1.35 1.35 1.35
2.55 1.34 1.35 1.36 1.36 1.36 1.36 1.37 1.37 1.38 1.38 1.39 1.40 1.40 1.40 1.39 1.39 1.39 1.38
Overall 1.25 1.26 1.26 1.27 1.27 1.27 1.27 1.28 1.27 1.28 1.29 1.29 1.29 1.29 1.29 1.29 1.28 1.27
Rotation 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144
dmax
8.06 1.12 1.12 1.12 1.13 1.13 1.13 1.14 1.14 1.15 1.15 1.15 1.16 1.16 1.17 1.17 1.17 1.17 1.17
5.70 1.14 1.15 1.15 1.15 1.16 1.16 1.16 1.16 1.17 1.17 1.18 1.18 1.19 1.19 1.20 1.19 1.19 1.19
4.66 1.17 1.18 1.18 1.18 1.18 1.19 1.19 1.19 1.20 1.20 1.21 1.22 1.22 1.22 1.23 1.22 1.22 1.22
4.03 1.20 1.20 1.20 1.21 1.21 1.22 1.22 1.22 1.23 1.23 1.24 1.24 1.25 1.25 1.25 1.25 1.25 1.24
3.61 1.23 1.23 1.23 1.24 1.24 1.24 1.25 1.25 1.26 1.26 1.27 1.27 1.28 1.28 1.28 1.28 1.28 1.27
3.29 1.26 1.26 1.26 1.27 1.27 1.27 1.28 1.28 1.28 1.29 1.30 1.30 1.31 1.31 1.31 1.31 1.31 1.30
3.05 1.29 1.29 1.29 1.30 1.30 1.30 1.31 1.31 1.31 1.32 1.33 1.33 1.34 1.34 1.35 1.34 1.34 1.33
2.85 1.32 1.32 1.32 1.33 1.33 1.34 1.34 1.35 1.35 1.35 1.36 1.36 1.37 1.37 1.38 1.37 1.37 1.37
2.69 1.35 1.35 1.35 1.36 1.36 1.36 1.37 1.37 1.38 1.39 1.39 1.40 1.40 1.41 1.41 1.41 1.40 1.40
2.55 1.38 1.39 1.39 1.39 1.39 1.40 1.40 1.41 1.41 1.42 1.42 1.43 1.44 1.44 1.44 1.44 1.44 1.43
Overall 1.28 1.27 1.26 1.30 1.30 1.30 1.30 1.30 1.30 1.31 1.31 1.32 1.33 1.33 1.33 1.33 1.33 1.32
Rotation 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162
dmax
8.06 1.16 1.16 1.15 1.15 1.14 1.14 1.14 1.13 1.13 1.12 1.12 1.12 1.12 1.12 1.12 1.12 1.12 1.11
5.70 1.18 1.18 1.18 1.18 1.17 1.17 1.16 1.15 1.15 1.14 1.14 1.14 1.14 1.14 1.14 1.14 1.14 1.13
4.66 1.21 1.21 1.20 1.20 1.19 1.19 1.19 1.18 1.17 1.17 1.16 1.17 1.17 1.17 1.17 1.17 1.16 1.16
4.03 1.24 1.24 1.23 1.23 1.22 1.22 1.21 1.21 1.20 1.20 1.19 1.19 1.19 1.19 1.19 1.19 1.19 1.18
3.61 1.27 1.26 1.26 1.26 1.25 1.25 1.24 1.23 1.23 1.22 1.22 1.22 1.22 1.22 1.22 1.22 1.21 1.21
3.29 1.30 1.29 1.29 1.28 1.28 1.27 1.27 1.26 1.25 1.25 1.25 1.25 1.24 1.25 1.24 1.24 1.24 1.24
3.05 1.33 1.32 1.32 1.31 1.31 1.30 1.30 1.29 1.29 1.28 1.27 1.27 1.27 1.27 1.27 1.27 1.27 1.26
2.85 1.36 1.35 1.35 1.34 1.34 1.33 1.33 1.32 1.31 1.31 1.30 1.30 1.30 1.30 1.30 1.30 1.29 1.29
2.69 1.39 1.39 1.38 1.38 1.37 1.36 1.35 1.35 1.34 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.32 1.32
2.55 1.43 1.42 1.41 1.41 1.40 1.40 1.39 1.38 1.37 1.37 1.36 1.36 1.36 1.36 1.36 1.36 1.35 1.35
Overall 1.32 1.31 1.32 1.32 1.29 1.28 1.28 1.28 1.27 1.27 1.27 1.26 1.25 1.26 1.27 1.26 1.25 1.25
Rotation 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180
dmax
8.06 1.11 1.10 1.10 1.09 1.09 1.09 1.09 1.09 1.08 1.07 1.06 1.05 1.04 1.04 1.04 1.05 1.05 1.05
5.70 1.13 1.12 1.12 1.12 1.11 1.11 1.11 1.11 1.10 1.09 1.08 1.07 1.06 1.06 1.06 1.06 1.07 1.08
4.66 1.15 1.15 1.14 1.14 1.14 1.14 1.13 1.13 1.12 1.11 1.10 1.09 1.08 1.08 1.08 1.09 1.09 1.09
4.03 1.18 1.17 1.17 1.16 1.16 1.16 1.15 1.15 1.14 1.13 1.13 1.11 1.11 1.10 1.10 1.11 1.11 1.12
3.61 1.20 1.19 1.19 1.19 1.19 1.18 1.18 1.17 1.17 1.16 1.15 1.14 1.13 1.13 1.13 1.13 1.13 1.14
3.29 1.23 1.22 1.21 1.21 1.21 1.21 1.21 1.20 1.19 1.18 1.17 1.16 1.15 1.15 1.15 1.15 1.16 1.16
3.05 1.26 1.25 1.24 1.24 1.24 1.23 1.23 1.22 1.22 1.21 1.19 1.18 1.18 1.17 1.17 1.18 1.18 1.19
2.85 1.28 1.28 1.27 1.26 1.26 1.26 1.26 1.25 1.24 1.23 1.22 1.21 1.20 1.20 1.19 1.20 1.21 1.21
2.69 1.31 1.30 1.30 1.29 1.29 1.28 1.28 1.28 1.27 1.26 1.25 1.23 1.22 1.22 1.22 1.22 1.23 1.23
2.55 1.34 1.33 1.32 1.32 1.32 1.31 1.31 1.30 1.29 1.28 1.27 1.26 1.25 1.24 1.24 1.25 1.25 1.26
Overall 1.25 1.24 1.23 1.23 1.23 1.22 1.22 1.22 1.21 1.20 1.19 1.17 1.17 1.16 1.16 1.17 1.17 1.17
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 -1.973 1.1593 1.0528 73494 4
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 3848.3 295.0 14103 50351 331.4 11.61 0.050 73408 4 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: 0.045 0.044 0.045 0.029 19196 3775. 295.0 12.8 283. 18.1 64454 18060 702 -0.022 32453
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 0.045 0.044 0.029 19196 3775. 295.0 12.8 282.8 64454 18060 702 -0.022 32453 -81.5
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 73494 20207 720 99.5 99.5 3.6 98.1 98.1 1.8 0.062 0.059 0.045 0.043 0.031 0.065 0.065
Nmeas Nref Ncent %poss C%poss Mlplct AnoCmp AnoFrc AnoMlt Rmeas Rmeas0 (Rsym) Rpim RpimO PCV PCV0
Correlation coefficients for anomalous differences & Imean between random subsets within dataset
===============================================================================================
The RMS Correlation Ratio (RCR) is calculated from a scatter plot of pairs of DeltaI(anom) from the two subsets
by comparing the RMS value projected on the line with slope = 1 ("correlation") with the RMS value perpendicular
to this ("error"). This ratio will be > 1 if there is an anomalous signal
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 1.94595 0.00000 0.02000 1.69724 0.00000 0.02000
TOTALS:
0 -322. 124669. 7622. 14103 -0.12 1.13 8522. 50351 0.04 1.03
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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
307 0 0 0 0 0 13 6 9 12 0 10 7 10 0 0 0 0 0 0 0
460 0 0 0 0 6 8 8 10 16 75 14 9 7 7 6 0 0 0 0 0
614 0 0 0 8 7 8 10 15 16 40 15 14 11 8 7 6 0 0 0 0
768 0 0 10 7 9 11 14 12 19 23 11 10 14 12 9 6 7 0 0 0
921 0 12 8 8 11 13 15 13 14 16 11 13 11 13 11 8 7 19 0 0
1075 0 6 9 11 13 14 29 15 13 22 14 19 25 12 10 9 7 8 0 0
1228 0 8 10 14 12 16 15 12 11 17 18 18 19 15 10 9 8 7 0 0
1382 0 9 10 13 17 16 15 10 13 18 20 15 16 16 12 10 9 8 0 0
1536 4 7 10 13 12 16 15 15 14 14 15 16 16 13 13 13 11 8 12 0
1689 0 7 9 10 11 15 14 14 15 19 12 12 16 18 15 14 12 10 0 0
1843 0 7 7 9 11 15 13 22 18 19 10 12 14 15 12 12 8 8 0 0
1996 0 7 7 8 9 9 21 15 17 30 18 16 25 12 12 11 8 9 0 0
2150 0 9 8 6 6 7 11 12 14 36 16 17 15 11 11 8 8 6 0 0
2304 0 0 7 6 6 9 11 12 13 33 18 14 14 12 7 8 6 0 0 0
2457 0 0 0 7 6 7 10 12 14 28 22 13 11 8 6 7 0 0 0 0
2611 0 0 0 0 9 6 7 8 10 0 17 11 7 7 10 0 0 0 0 0
2764 0 0 0 0 0 9 6 7 8 0 7 8 7 5 0 0 0 0 0 0
2918 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
307 0 0 0 0 0 -5 0 -1 -2 0 -1 1 3 -2 0 0 0 0 0 0
460 0 0 0 0 -1 0 -1 -2 -7 -27 2 1 1 1 0 0 0 0 0 0
614 0 0 0 2 1 1 -1 -3 -6 -16 3 5 3 2 1 0 0 0 0 0
768 0 0 3 0 1 0 -1 -1 -6 -4 4 2 3 5 2 1 1 0 0 0
921 0 -9 0 0 0 -2 -4 -1 -3 -5 0 0 0 4 3 1 1 0 0 0
1075 0 1 1 0 -1 0 -9 -5 -4 -1 -1 -6 -8 0 -1 -1 0 0 0 0
1228 0 0 0 2 3 5 -1 0 4 5 4 0 -2 1 0 -1 0 -1 0 0
1382 0 -1 0 1 3 5 2 1 4 7 2 -1 3 3 1 -1 -1 0 0 0
1536 1 -1 -2 -3 0 2 0 -3 -1 0 -4 -5 -1 3 -1 -2 -2 0 0 0
1689 0 -1 -2 -2 -1 2 1 2 2 5 0 -1 3 6 2 1 0 -1 0 0
1843 0 -1 -1 -1 -1 1 -1 3 6 4 2 -1 0 3 2 2 0 0 0 0
1996 0 0 0 -1 -2 0 -7 -3 2 1 -6 -5 -6 0 2 1 0 2 0 0
2150 0 -1 -1 0 -1 -1 -1 2 3 -8 -7 -7 -3 1 1 1 1 -1 0 0
2304 0 0 -2 0 0 1 3 4 4 -4 -8 -3 1 2 1 0 1 0 0 0
2457 0 0 0 0 -1 2 2 4 4 -14 -10 -3 0 1 0 0 0 0 0 0
2611 0 0 0 0 1 1 1 0 2 0 -5 -1 0 0 0 0 0 0 0 0
2764 0 0 0 0 0 -5 0 1 -1 0 -2 -1 0 -3 0 0 0 0 0 0
2918 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
307 0 0 0 0 0 2 51 115 67 0 59 117 53 1 0 0 0 0 0 0
460 0 0 0 0 67 252 216 176 102 1 88 178 199 249 65 0 0 0 0 0
614 0 0 0 126 394 341 229 192 110 7 104 192 226 331 379 122 0 0 0 0
768 0 0 93 437 414 353 244 200 134 23 109 197 230 342 411 461 87 0 0 0
921 0 5 433 478 434 362 223 215 134 43 116 215 236 352 434 486 437 3 0 0
1075 0 145 456 406 342 302 212 174 99 40 91 174 193 295 369 418 452 144 0 0
1228 0 369 532 512 445 370 249 197 130 68 118 180 211 351 434 487 543 407 0 0
1382 0 451 493 454 426 379 226 213 129 61 104 194 225 375 453 499 562 515 0 0
1536 12 995 923 855 779 664 428 358 187 44 197 383 432 683 811 894 968 1035 15 0
1689 0 422 463 426 389 330 211 164 94 50 128 191 201 333 380 415 446 427 0 0
1843 0 317 433 402 358 295 156 145 114 56 129 198 234 334 384 419 446 310 0 0
1996 0 114 333 294 238 164 128 167 102 44 97 176 206 282 316 351 375 123 0 0
2150 0 3 262 251 236 220 223 211 126 38 131 210 234 355 416 440 397 7 0 0
2304 0 0 49 247 249 276 230 198 111 24 123 194 234 350 418 433 93 0 0 0
2457 0 0 0 86 258 318 215 194 104 5 113 182 226 329 386 147 0 0 0 0
2611 0 0 0 0 60 257 208 181 87 0 96 175 209 263 78 0 0 0 0 0
2764 0 0 0 0 0 3 54 116 65 0 67 119 62 3 0 0 0 0 0 0
2918 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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: 19196 0.944 -0.004
Data within expected delta 0.90: 12130 0.912 -0.009
================================================
Normal probability analysis, by run & partiality
====== Run number: 1, fulls ======
Number Slope Intercept
All data: 14105 1.135 -0.122
Data within expected delta 0.90: 8913 1.076 -0.122
====== Run number: 1, summed partials ======
Number Slope Intercept
All data: 50356 1.038 0.037
Data within expected delta 0.90: 31818 0.951 0.032
====== Run number: 1, fulls against fulls only ======
Number Slope Intercept
All data: 2628 1.139 0.000
Data within expected delta 0.90: 1660 1.146 -0.001
==========================================
Final assessment of SDcorrection multipliers
Run Fulls Partials
SdFac_used _corrected _fullsonly SdFac_used _corrected
1 1.9460 2.0945 2.2301 1.6972 1.6149
================================================================================
Summary data for Project: Unspecified Crystal: mpr78_1 Dataset: Unspecified
Overall OuterShell
Low resolution limit 100.00 2.69
High resolution limit 2.55 2.55
Rmerge 0.045 0.543
Rmeas (within I+/I-) 0.062 0.744
Rmeas (all I+ & I-) 0.059 0.731
Rpim (within I+/I-) 0.043 0.505
Rpim (all I+ & I-) 0.031 0.377
Fractional partial bias -0.022 -0.159
Total number of observations 73494 10969
Total number unique 20207 2970
Mean((I)/sd(I)) 18.1 2.0
Completeness 99.5 100.0
Multiplicity 3.6 3.7
Anomalous completeness 98.1 99.4
Anomalous multiplicity 1.8 1.8
DelAnom correlation between half-sets -0.218 -0.020
Mid-Slope of Anom Normal Probability 0.912
================================================================================
Scala: ** Normal termination **
Times: User: 15.8s System: 0.8s Elapsed: 0:18