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### CCP4 6.0: Scala version 6.0 : ##
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User: mpr Run date: 16/ 6/2006 Run time: 15:49:35
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_9_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 = 147311
* 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 0.9935 0.9297 0.9482 0.9771 0.9102 0.8799 0.8734 0.8695 0.8405
0.8428 0.9129 0.9075 0.8386 0.8944 0.9562 0.9926 0.9407 0.8919 0.9226
0.8976 0.8969 0.8788 0.8883 0.9710 0.9939 1.0294 0.9567 0.9368 1.0225
1.0114 0.9848 0.9969 1.0149 0.9792 1.0118 1.0658
===== Cycle 1 =====
Residual Sum( w Del**2) = 0.176E+06, restraint residual = 0.00 , total residual = 0.374E+06
Sum( w Del**2) / (m-n) = 4.248
2 eigenvalues filtered out, smallest = -0.228E-09, largest filtered = 0.176E-09 Damping factor = 0.000
41585 observations used from 11350 independent reflections
Whole reflections rejected (all observations):
8796 too weak
0 outliers
B-factors normalised on point 3 in run 1
Mean and maximum shift/sd : 9.130 22.298 (parameter 8 B1.8 )
FORMATTED UNKNOWN file opened on unit 1
Logical name: SCALES, Filename: SCALES
===== Cycle 2 =====
Residual Sum( w Del**2) = 0.810E+05, restraint residual = 0.00 , total residual = 0.268E+06
Sum( w Del**2) / (m-n) = 2.055
2 eigenvalues filtered out, smallest = -0.445E-09, largest filtered = 0.549E-10 Damping factor = 0.000
39478 observations used from 10808 independent reflections
Whole reflections rejected (all observations):
8796 too weak
542 outliers
36 Emax limit
B-factors normalised on point 3 in run 1
Mean and maximum shift/sd : 0.756 2.819 (parameter 7 B1.7 )
===== Cycle 3 =====
Residual Sum( w Del**2) = 0.808E+05, restraint residual = 0.00 , total residual = 0.268E+06
Sum( w Del**2) / (m-n) = 2.049
2 eigenvalues filtered out, smallest = -0.568E-09, largest filtered = 0.119E-09 Damping factor = 0.000
39454 observations used from 10800 independent reflections
Whole reflections rejected (all observations):
8796 too weak
550 outliers
32 Emax limit
B-factors normalised on point 3 in run 1
Mean and maximum shift/sd : 0.291 0.541 (parameter 27 K1.17.1 )
===== Cycle 4 =====
Residual Sum( w Del**2) = 0.807E+05, restraint residual = 0.00 , total residual = 0.268E+06
Sum( w Del**2) / (m-n) = 2.048
2 eigenvalues filtered out, smallest = -0.342E-09, largest filtered = -0.198E-09 Damping factor = 0.000
39448 observations used from 10798 independent reflections
Whole reflections rejected (all observations):
8796 too weak
552 outliers
31 Emax limit
B-factors normalised on point 3 in run 1
Mean and maximum shift/sd : 0.049 0.206 (parameter 6 B1.6 )
=== 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: -1.815 -0.308 0.192 -1.113 -2.696 -2.080 -2.917 -3.132 -2.869 -2.258
Shift : -0.016 -0.001 0.002 -0.011 -0.003 -0.021 -0.008 -0.013 -0.009 -0.008
New value: -1.830 -0.309 0.194 -1.125 -2.699 -2.101 -2.926 -3.144 -2.879 -2.266
Error : 0.128 0.110 0.104 0.111 0.109 0.101 0.097 0.096 0.095 0.117
Number : 5173 9267 10020 9837 10026 10829 11730 11924 10483 5561
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 1.096 0.988 1.030 0.970 1.007 0.943 0.989 0.952 1.012
Shift : 0.000 0.000 0.000 0.000 0.000 0.001 0.000 0.001 0.000 0.000
New value: 1.000 1.095 0.987 1.030 0.970 1.007 0.942 0.990 0.952 1.012
Error : 0.008 0.009 0.007 0.008 0.007 0.007 0.006 0.007 0.007 0.007
Number : 1783 2873 3730 3739 3662 3595 3581 3557 3534 3540
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: 0.993 1.009 1.009 1.011 0.990 0.987 0.964 0.969 0.984 1.041
Shift : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.001
New value: 0.993 1.009 1.009 1.011 0.989 0.987 0.964 0.969 0.984 1.040
Error : 0.007 0.007 0.007 0.007 0.007 0.007 0.007 0.007 0.007 0.008
Number : 3487 3484 3465 3439 3436 3424 3439 3514 3581 3708
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: 1.047 1.045 1.122 1.067 1.132 1.078 1.086 1.109 1.132 1.114
Shift : 0.000 -0.001 0.000 -0.001 0.000 0.000 0.000 0.000 0.000 0.000
New value: 1.047 1.043 1.122 1.066 1.132 1.078 1.086 1.108 1.132 1.114
Error : 0.008 0.007 0.008 0.007 0.008 0.007 0.007 0.007 0.008 0.008
Number : 3826 3945 4063 4213 4316 4238 4315 4367 4214 4243
Parameter: K1.31.1 K1.32.1 K1.33.1 K1.34.1 K1.35.1 K1.36.1 K1.37.1
Old value: 1.116 1.056 1.112 1.033 1.082 0.983 1.057
Shift : 0.000 0.000 0.000 0.000 0.000 0.000 0.000
New value: 1.116 1.056 1.111 1.033 1.082 0.983 1.056
Error : 0.007 0.007 0.007 0.007 0.008 0.007 0.008
Number : 4134 4110 4010 4001 3929 3037 1902
Final scale factors
************************************************************************************************************************
Final scale factors:
====================
============ Run 1 =============
Relative B-factors:
1 2 3 4 5 6 7 8 9 10
B-smooth: -1.6 -0.4 0.0 -1.2 -2.5 -2.3 -2.9 -3.1 -2.8 -2.3
B-factor: -1.8 -0.3 0.2 -1.1 -2.7 -2.1 -2.9 -3.1 -2.9 -2.3
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
1.024 1.050 1.018 1.008 0.990 0.985 0.965 0.971
1.000 1.095 0.987 1.030 0.970 1.007 0.942 0.990
(0.008) (0.009) (0.007) (0.008) (0.007) (0.007) (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
0.972 0.995 1.000 1.005 1.009 1.006 0.993 0.982
0.952 1.012 0.993 1.009 1.009 1.011 0.989 0.987
(0.007) (0.007) (0.007) (0.007) (0.007) (0.007) (0.007) (0.007)
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
0.970 0.971 0.992 1.029 1.045 1.060 1.093 1.091
0.964 0.969 0.984 1.040 1.047 1.043 1.122 1.066
(0.007) (0.007) (0.007) (0.008) (0.008) (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
1.106 1.091 1.089 1.108 1.123 1.118 1.102 1.079
1.132 1.078 1.086 1.108 1.132 1.114 1.116 1.056
(0.008) (0.007) (0.007) (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
1.082 1.059 1.049 1.018 1.036
1.111 1.033 1.082 0.983 1.056
(0.007) (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 = 5372.
Outliers with two observations will be kept
===========================
Normal probability analysis
====== Run number: 1, Fulls ======
Number Slope Intercept
All data: 15364 1.991 -0.149
Data within expected delta 0.90: 9708 1.837 -0.152
====== Run number: 1, Partials ======
Number Slope Intercept
All data: 64795 1.738 0.003
Data within expected delta 0.90: 40943 1.564 0.002
Update of SDcorrection parameters:
Fulls Partials
initial values: 1.0000 0.0000 0.0200 1.0000 0.0000 0.0200
changed to: 1.8368 1.5635
==========================================
================================================
Normal probability analysis of anomalous differences
====== Anomalous differences ======
Number Slope Intercept
All data: 19205 0.894 0.010
Data within expected delta 0.90: 12135 0.839 0.008
Outlier rejection limits limits for I+ v I- have been adjusted by a factor 3.700 * 0.839 (AnomProbSlope)
==== For all observations including I+ & I- ====
Reflections measured 3 or more times: 11.104 maximum deviation from weighted mean of all other observations
Reflections measured twice: 11.104 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 5.355 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -5 1 21 127 5.301 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -5 1 21 126 5.314 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -5 1 21 102 5.336 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -5 3 20 105 4.803 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -5 3 20 125 5.009 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -5 3 20 123 5.013 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -5 3 20 98 5.059 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -4 1 21 110 6.223 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -4 1 21 133 6.116 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -4 1 21 133 6.112 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -4 1 21 108 6.142 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -4 3 22 112 6.282 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -4 3 22 134 6.234 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -4 3 22 135 6.261 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -4 3 22 107 6.176 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -4 5 22 113 4.889 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -4 5 22 135 4.921 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -4 5 22 135 4.937 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -4 5 22 104 4.934 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -3 1 22 116 6.754 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -3 1 22 141 6.697 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -3 1 22 141 6.805 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -3 1 22 115 6.481 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -3 1 23 116 5.316 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -3 1 23 142 5.371 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -3 1 23 142 5.339 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -3 1 23 115 5.332 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -3 3 22 117 6.286 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -3 3 22 140 6.190 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -3 3 22 142 6.413 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -3 3 22 114 6.407 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -3 11 24 142 4.491 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -3 11 24 119 4.470 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -3 11 24 152 4.585 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -3 13 22 152 4.347 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -2 1 22 122 5.989 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -2 1 22 147 5.982 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -2 1 22 148 6.130 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -2 1 22 121 6.064 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -2 11 23 124 4.831 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -2 11 23 145 4.869 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -2 11 23 160 4.936 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -2 11 23 112 4.696 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -2 11 24 146 4.387 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -2 11 24 123 4.311 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -2 11 24 161 4.309 acentric
WRITTEN OUTPUT MTZ FILE
Logical Name: HKLOUT Filename: /tmp/junk_mpr78_p21_9_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 = 20204
* 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 : 147311
Number of unique reflections read : 20328
Number of observations output : 20204
Number of outliers rejected : 5
Number of observations rejected on Emax limit : 47
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 1.900 1.900
PKratio too large 282 0 13.210 1.160
Negative < 5sigma 39 0
BG gradient too large 47 0 0.079 0.029
Profile-fitted overloads 262 0
Spots on edge 5935 0
Statistics below are accumulated from:- 20126 unique reflections, 73575 observations
(of which 18068 are fully recorded, 55507 are summed partials, 0 are scaled partials)
this excludes 42 good observations measured once only
Maximum number of parts in a partially recorded reflection: 5
6 partial sets with too many parts
1751 partial sets with total fraction too small
112 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 1.04 1.04 1.05 1.05 1.06 1.06 1.05 1.04 1.03 1.03 1.02 1.02 1.02 1.01 1.01 1.01 1.01 1.00
5.70 1.05 1.05 1.06 1.07 1.07 1.07 1.06 1.05 1.04 1.03 1.03 1.02 1.02 1.02 1.02 1.01 1.01 1.01
4.66 1.06 1.07 1.07 1.08 1.08 1.08 1.07 1.06 1.05 1.04 1.04 1.03 1.03 1.03 1.02 1.02 1.02 1.01
4.03 1.07 1.08 1.09 1.09 1.09 1.09 1.08 1.07 1.06 1.05 1.04 1.04 1.04 1.03 1.03 1.02 1.02 1.01
3.61 1.09 1.09 1.10 1.10 1.10 1.10 1.09 1.08 1.07 1.06 1.05 1.05 1.04 1.04 1.03 1.03 1.02 1.02
3.29 1.10 1.11 1.11 1.12 1.12 1.11 1.10 1.09 1.08 1.07 1.06 1.05 1.05 1.04 1.04 1.04 1.03 1.02
3.05 1.12 1.12 1.12 1.13 1.13 1.12 1.12 1.10 1.09 1.08 1.07 1.06 1.06 1.05 1.05 1.04 1.03 1.03
2.85 1.13 1.13 1.14 1.14 1.14 1.14 1.13 1.11 1.10 1.09 1.08 1.07 1.06 1.06 1.05 1.05 1.04 1.03
2.69 1.15 1.15 1.15 1.15 1.15 1.15 1.14 1.12 1.11 1.10 1.09 1.08 1.07 1.07 1.06 1.05 1.04 1.03
2.55 1.16 1.16 1.17 1.17 1.17 1.16 1.15 1.14 1.12 1.11 1.09 1.09 1.08 1.07 1.06 1.06 1.05 1.04
Overall 1.11 1.12 1.12 1.12 1.12 1.12 1.11 1.10 1.08 1.08 1.07 1.06 1.05 1.05 1.04 1.04 1.03 1.02
Rotation 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36
dmax
8.06 1.00 0.99 0.99 0.99 0.99 0.99 0.99 0.98 0.98 0.98 0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97
5.70 1.00 1.00 0.99 0.99 0.99 0.99 0.99 0.98 0.98 0.98 0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97
4.66 1.00 1.00 1.00 0.99 0.99 0.99 0.99 0.99 0.98 0.98 0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97
4.03 1.01 1.00 1.00 1.00 1.00 0.99 0.99 0.99 0.98 0.98 0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97
3.61 1.01 1.01 1.00 1.00 1.00 1.00 0.99 0.99 0.98 0.98 0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97
3.29 1.02 1.01 1.01 1.00 1.00 1.00 0.99 0.99 0.98 0.98 0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97
3.05 1.02 1.01 1.01 1.01 1.00 1.00 1.00 0.99 0.99 0.98 0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97
2.85 1.02 1.02 1.01 1.01 1.01 1.00 1.00 0.99 0.99 0.98 0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97
2.69 1.03 1.02 1.02 1.01 1.01 1.01 1.00 0.99 0.99 0.98 0.98 0.97 0.97 0.97 0.97 0.97 0.97 0.97
2.55 1.03 1.02 1.02 1.01 1.01 1.01 1.00 1.00 0.99 0.98 0.98 0.97 0.97 0.97 0.97 0.97 0.97 0.97
Overall 1.02 1.01 1.01 1.00 1.00 1.00 1.00 0.99 0.99 0.98 0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97
Rotation 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54
dmax
8.06 0.97 0.97 0.97 0.97 0.97 0.98 0.98 0.99 0.99 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.01 1.01
5.70 0.97 0.97 0.97 0.97 0.97 0.98 0.98 0.99 0.99 1.00 1.00 1.00 1.00 1.01 1.01 1.01 1.01 1.01
4.66 0.97 0.97 0.97 0.97 0.97 0.98 0.98 0.99 1.00 1.00 1.00 1.01 1.01 1.01 1.01 1.01 1.01 1.02
4.03 0.97 0.97 0.97 0.97 0.97 0.98 0.98 0.99 1.00 1.00 1.01 1.01 1.01 1.01 1.01 1.02 1.02 1.02
3.61 0.97 0.97 0.97 0.97 0.97 0.98 0.98 0.99 1.00 1.00 1.01 1.01 1.01 1.02 1.02 1.02 1.02 1.03
3.29 0.97 0.97 0.97 0.97 0.97 0.98 0.98 0.99 1.00 1.00 1.01 1.01 1.02 1.02 1.02 1.03 1.03 1.03
3.05 0.97 0.97 0.97 0.97 0.97 0.98 0.98 0.99 1.00 1.01 1.01 1.02 1.02 1.02 1.03 1.03 1.03 1.04
2.85 0.97 0.97 0.97 0.97 0.97 0.98 0.99 0.99 1.00 1.01 1.01 1.02 1.02 1.03 1.03 1.03 1.04 1.04
2.69 0.97 0.97 0.97 0.97 0.97 0.98 0.99 0.99 1.00 1.01 1.01 1.02 1.02 1.03 1.03 1.04 1.04 1.05
2.55 0.97 0.97 0.97 0.97 0.97 0.98 0.99 0.99 1.00 1.01 1.02 1.02 1.03 1.03 1.04 1.04 1.05 1.05
Overall 0.97 0.97 0.97 0.97 0.97 0.98 0.98 0.99 1.00 1.01 1.01 1.01 1.02 1.02 1.02 1.03 1.03 1.04
Rotation 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72
dmax
8.06 1.01 1.01 1.01 1.01 1.01 1.02 1.01 1.02 1.01 1.01 1.01 1.01 1.01 1.01 1.01 1.00 1.00 1.00
5.70 1.01 1.02 1.02 1.02 1.02 1.02 1.02 1.02 1.02 1.02 1.02 1.02 1.02 1.02 1.02 1.02 1.01 1.01
4.66 1.02 1.02 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.04 1.04 1.03 1.03 1.03 1.03 1.03 1.03
4.03 1.02 1.03 1.03 1.04 1.04 1.04 1.04 1.04 1.04 1.05 1.05 1.05 1.05 1.05 1.05 1.05 1.05 1.05
3.61 1.03 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 1.06 1.06 1.06
3.29 1.04 1.04 1.05 1.05 1.05 1.06 1.06 1.06 1.07 1.07 1.07 1.07 1.08 1.08 1.08 1.08 1.08 1.08
3.05 1.04 1.05 1.06 1.06 1.06 1.07 1.07 1.07 1.08 1.08 1.08 1.09 1.09 1.09 1.09 1.09 1.09 1.10
2.85 1.05 1.06 1.06 1.07 1.07 1.08 1.08 1.08 1.09 1.09 1.10 1.10 1.10 1.10 1.11 1.11 1.11 1.11
2.69 1.05 1.06 1.07 1.08 1.08 1.09 1.09 1.09 1.10 1.10 1.11 1.11 1.12 1.12 1.12 1.12 1.13 1.13
2.55 1.06 1.07 1.08 1.08 1.09 1.10 1.10 1.11 1.11 1.11 1.12 1.13 1.13 1.13 1.14 1.14 1.14 1.15
Overall 1.04 1.05 1.05 1.06 1.06 1.07 1.07 1.07 1.07 1.07 1.08 1.09 1.08 1.08 1.08 1.09 1.09 1.09
Rotation 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90
dmax
8.06 1.00 1.00 1.00 0.99 0.99 0.99 0.98 0.98 0.98 0.98 0.98 0.98 0.98 0.98 0.99 0.99 1.00 1.00
5.70 1.01 1.01 1.01 1.01 1.01 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.01 1.01 1.02
4.66 1.03 1.03 1.03 1.03 1.02 1.02 1.02 1.02 1.02 1.01 1.02 1.02 1.02 1.02 1.02 1.03 1.03 1.04
4.03 1.05 1.05 1.05 1.05 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.05 1.05 1.06
3.61 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 1.07 1.07 1.08
3.29 1.08 1.08 1.08 1.08 1.08 1.08 1.08 1.08 1.08 1.08 1.08 1.08 1.08 1.08 1.08 1.09 1.09 1.10
3.05 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.11 1.11 1.11 1.12
2.85 1.12 1.12 1.12 1.12 1.12 1.12 1.12 1.12 1.12 1.12 1.12 1.12 1.12 1.13 1.13 1.13 1.13 1.14
2.69 1.13 1.14 1.14 1.14 1.14 1.14 1.14 1.14 1.14 1.14 1.14 1.14 1.14 1.15 1.15 1.15 1.15 1.16
2.55 1.15 1.16 1.16 1.16 1.16 1.16 1.16 1.16 1.16 1.16 1.16 1.16 1.17 1.17 1.17 1.17 1.18 1.18
Overall 1.09 1.09 1.09 1.10 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.10 1.11 1.11
Rotation 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108
dmax
8.06 1.01 1.02 1.02 1.03 1.04 1.04 1.05 1.05 1.05 1.06 1.06 1.06 1.06 1.06 1.07 1.07 1.08 1.09
5.70 1.02 1.03 1.04 1.05 1.05 1.06 1.06 1.07 1.07 1.07 1.07 1.07 1.08 1.08 1.09 1.09 1.10 1.11
4.66 1.04 1.05 1.06 1.07 1.07 1.08 1.08 1.09 1.09 1.09 1.09 1.09 1.10 1.10 1.10 1.11 1.12 1.13
4.03 1.06 1.07 1.08 1.08 1.09 1.10 1.10 1.11 1.11 1.11 1.11 1.11 1.11 1.12 1.13 1.13 1.14 1.15
3.61 1.08 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
3.29 1.10 1.11 1.12 1.12 1.13 1.13 1.14 1.14 1.15 1.15 1.15 1.15 1.15 1.16 1.17 1.17 1.18 1.19
3.05 1.12 1.13 1.14 1.14 1.15 1.15 1.16 1.16 1.17 1.17 1.17 1.17 1.17 1.18 1.19 1.19 1.21 1.22
2.85 1.14 1.15 1.16 1.16 1.17 1.18 1.18 1.18 1.19 1.19 1.19 1.19 1.20 1.20 1.21 1.22 1.23 1.24
2.69 1.16 1.17 1.18 1.18 1.19 1.20 1.20 1.21 1.21 1.21 1.21 1.21 1.22 1.22 1.23 1.24 1.25 1.26
2.55 1.19 1.19 1.20 1.21 1.21 1.22 1.22 1.23 1.23 1.23 1.23 1.24 1.24 1.24 1.25 1.26 1.27 1.29
Overall 1.11 1.12 1.13 1.14 1.14 1.15 1.15 1.16 1.16 1.16 1.16 1.17 1.17 1.17 1.18 1.18 1.20 1.21
Rotation 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126
dmax
8.06 1.10 1.10 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.12 1.12 1.12 1.12 1.12 1.11 1.11 1.11
5.70 1.12 1.12 1.13 1.13 1.13 1.12 1.13 1.13 1.13 1.14 1.14 1.15 1.14 1.14 1.14 1.13 1.13 1.13
4.66 1.14 1.15 1.15 1.15 1.15 1.15 1.15 1.15 1.15 1.16 1.17 1.17 1.17 1.17 1.16 1.16 1.16 1.15
4.03 1.16 1.17 1.17 1.17 1.17 1.17 1.17 1.17 1.18 1.19 1.19 1.19 1.20 1.19 1.19 1.18 1.19 1.18
3.61 1.18 1.19 1.19 1.20 1.20 1.20 1.20 1.20 1.21 1.21 1.22 1.22 1.22 1.22 1.22 1.22 1.21 1.21
3.29 1.20 1.21 1.22 1.22 1.22 1.22 1.22 1.23 1.23 1.24 1.24 1.25 1.25 1.25 1.25 1.24 1.24 1.24
3.05 1.23 1.24 1.24 1.24 1.24 1.25 1.25 1.25 1.26 1.26 1.27 1.28 1.28 1.28 1.27 1.27 1.27 1.27
2.85 1.25 1.26 1.26 1.27 1.27 1.27 1.28 1.28 1.28 1.29 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.29
2.69 1.28 1.29 1.29 1.29 1.30 1.30 1.30 1.30 1.31 1.32 1.33 1.33 1.34 1.34 1.33 1.33 1.33 1.32
2.55 1.30 1.31 1.32 1.32 1.32 1.32 1.33 1.33 1.34 1.35 1.35 1.36 1.37 1.36 1.36 1.36 1.36 1.35
Overall 1.22 1.23 1.23 1.24 1.23 1.24 1.24 1.25 1.24 1.25 1.27 1.26 1.26 1.26 1.27 1.26 1.25 1.25
Rotation 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144
dmax
8.06 1.10 1.10 1.10 1.10 1.11 1.11 1.11 1.12 1.12 1.13 1.13 1.13 1.14 1.14 1.14 1.14 1.14 1.14
5.70 1.12 1.13 1.13 1.13 1.13 1.13 1.14 1.14 1.14 1.15 1.15 1.16 1.16 1.16 1.16 1.16 1.16 1.16
4.66 1.15 1.15 1.15 1.15 1.15 1.16 1.16 1.17 1.18 1.18 1.18 1.19 1.19 1.19 1.19 1.19 1.19 1.19
4.03 1.18 1.18 1.18 1.18 1.18 1.19 1.19 1.20 1.20 1.21 1.21 1.21 1.22 1.22 1.22 1.22 1.22 1.22
3.61 1.20 1.21 1.21 1.21 1.21 1.22 1.22 1.23 1.23 1.24 1.24 1.25 1.25 1.25 1.25 1.25 1.25 1.25
3.29 1.24 1.24 1.23 1.24 1.24 1.25 1.25 1.26 1.26 1.26 1.27 1.27 1.28 1.28 1.28 1.28 1.28 1.28
3.05 1.26 1.26 1.26 1.27 1.27 1.27 1.28 1.28 1.29 1.30 1.30 1.31 1.31 1.31 1.31 1.31 1.31 1.30
2.85 1.29 1.29 1.29 1.29 1.30 1.31 1.31 1.32 1.32 1.33 1.33 1.34 1.34 1.34 1.34 1.34 1.34 1.34
2.69 1.32 1.32 1.32 1.33 1.33 1.33 1.34 1.35 1.35 1.36 1.36 1.37 1.37 1.37 1.38 1.37 1.37 1.37
2.55 1.35 1.35 1.36 1.36 1.36 1.37 1.37 1.38 1.39 1.39 1.39 1.40 1.41 1.41 1.41 1.40 1.41 1.40
Overall 1.26 1.25 1.24 1.27 1.27 1.27 1.27 1.27 1.28 1.29 1.29 1.29 1.29 1.29 1.30 1.30 1.30 1.30
Rotation 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162
dmax
8.06 1.14 1.13 1.13 1.13 1.13 1.12 1.12 1.11 1.11 1.10 1.09 1.10 1.10 1.10 1.10 1.10 1.09 1.09
5.70 1.16 1.16 1.16 1.16 1.15 1.15 1.14 1.13 1.13 1.12 1.11 1.12 1.12 1.12 1.12 1.12 1.12 1.11
4.66 1.19 1.18 1.18 1.18 1.18 1.17 1.17 1.16 1.15 1.14 1.14 1.14 1.14 1.14 1.14 1.14 1.14 1.13
4.03 1.22 1.22 1.21 1.21 1.20 1.20 1.19 1.19 1.18 1.17 1.17 1.17 1.17 1.17 1.17 1.17 1.17 1.16
3.61 1.24 1.24 1.24 1.24 1.23 1.23 1.22 1.21 1.21 1.20 1.20 1.19 1.19 1.19 1.20 1.20 1.19 1.19
3.29 1.28 1.27 1.27 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
3.05 1.30 1.30 1.30 1.30 1.29 1.28 1.28 1.27 1.27 1.26 1.25 1.25 1.25 1.25 1.25 1.25 1.24 1.24
2.85 1.34 1.33 1.33 1.32 1.32 1.32 1.31 1.30 1.29 1.29 1.28 1.28 1.28 1.28 1.28 1.28 1.27 1.27
2.69 1.37 1.37 1.36 1.36 1.35 1.35 1.34 1.33 1.32 1.31 1.31 1.31 1.31 1.30 1.30 1.31 1.30 1.29
2.55 1.40 1.40 1.39 1.39 1.38 1.38 1.37 1.36 1.35 1.35 1.34 1.34 1.33 1.34 1.34 1.33 1.33 1.32
Overall 1.29 1.29 1.30 1.30 1.28 1.26 1.27 1.26 1.25 1.25 1.24 1.24 1.23 1.24 1.25 1.24 1.23 1.22
Rotation 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180
dmax
8.06 1.09 1.08 1.08 1.07 1.07 1.07 1.07 1.07 1.06 1.05 1.04 1.04 1.03 1.03 1.03 1.04 1.04 1.04
5.70 1.11 1.10 1.10 1.09 1.09 1.09 1.09 1.08 1.08 1.07 1.06 1.05 1.05 1.05 1.05 1.05 1.06 1.06
4.66 1.13 1.12 1.12 1.12 1.11 1.11 1.11 1.11 1.10 1.09 1.08 1.07 1.07 1.07 1.07 1.07 1.08 1.08
4.03 1.15 1.15 1.14 1.14 1.14 1.13 1.13 1.13 1.12 1.11 1.11 1.10 1.09 1.08 1.09 1.09 1.10 1.10
3.61 1.18 1.17 1.17 1.16 1.16 1.16 1.15 1.15 1.14 1.13 1.13 1.12 1.11 1.11 1.11 1.11 1.11 1.12
3.29 1.21 1.20 1.19 1.19 1.18 1.18 1.18 1.17 1.17 1.16 1.15 1.14 1.13 1.13 1.13 1.13 1.14 1.14
3.05 1.23 1.22 1.21 1.21 1.21 1.21 1.20 1.19 1.19 1.18 1.17 1.16 1.15 1.15 1.15 1.15 1.16 1.16
2.85 1.26 1.25 1.24 1.24 1.23 1.23 1.23 1.22 1.21 1.20 1.19 1.18 1.17 1.17 1.17 1.17 1.18 1.18
2.69 1.28 1.28 1.27 1.26 1.26 1.25 1.25 1.24 1.24 1.23 1.22 1.20 1.20 1.19 1.19 1.19 1.20 1.20
2.55 1.31 1.30 1.30 1.29 1.29 1.28 1.27 1.27 1.26 1.25 1.24 1.23 1.22 1.21 1.21 1.22 1.22 1.22
Overall 1.23 1.21 1.20 1.20 1.20 1.19 1.19 1.19 1.18 1.17 1.16 1.15 1.14 1.14 1.14 1.15 1.15 1.14
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 -1.897 1.1350 1.0348 73653 5
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 3000.2 240.2 15360 49408 266.3 11.27 0.050 73575 5 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 0.045 0.045 0.029 19199 2951. 240.2 12.3 219. 18.5 64768 18104 705 -0.020 33203
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 0.045 0.029 19199 2951. 240.2 12.3 219.4 64768 18104 705 -0.020 33203 -58.1
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 73653 20204 719 99.5 99.5 3.6 98.1 98.1 1.8 0.062 0.059 0.045 0.043 0.031 0.065 0.066
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 1.83679 0.00000 0.02000 1.56353 0.00000 0.02000
TOTALS:
0 -269. 98039. 6054. 15360 -0.09 1.16 6651. 49408 0.03 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 0 6 8 10 0 9 7 9 0 0 0 0 0 0 0
460 0 0 0 0 6 8 9 9 19 86 14 8 7 7 6 0 0 0 0 0
614 0 0 0 8 7 7 11 13 17 35 14 12 11 8 7 6 0 0 0 0
768 0 0 9 7 8 11 13 12 18 24 12 9 15 13 9 6 6 0 0 0
921 0 10 8 8 11 12 14 13 15 24 12 14 11 13 11 7 7 16 0 0
1075 0 6 9 11 13 14 32 17 13 25 15 21 25 12 10 9 7 7 0 0
1228 0 8 11 14 13 17 16 14 12 21 19 20 19 16 10 9 7 7 0 0
1382 0 8 10 14 18 16 16 11 17 21 21 17 17 17 13 9 9 7 0 0
1536 6 7 10 13 13 16 17 17 18 21 20 18 17 15 13 13 11 8 11 0
1689 0 7 9 10 11 14 15 14 18 24 15 13 18 20 15 13 12 10 0 0
1843 0 7 7 9 11 14 14 24 19 18 12 14 15 15 12 11 8 8 0 0
1996 0 7 7 8 9 9 21 15 18 32 18 18 25 11 12 9 7 9 0 0
2150 0 6 7 5 5 7 11 12 16 33 16 18 15 11 10 8 7 5 0 0
2304 0 0 6 5 6 9 11 13 15 42 21 16 14 11 7 7 5 0 0 0
2457 0 0 0 7 6 7 10 11 14 24 26 14 10 7 6 7 0 0 0 0
2611 0 0 0 0 9 5 6 8 11 0 21 11 7 6 9 0 0 0 0 0
2764 0 0 0 0 0 5 7 8 9 0 7 8 6 2 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 -1 0 0 -1 0 -1 1 2 -1 0 0 0 0 0 0
460 0 0 0 0 -1 -1 -2 -2 -7 -29 2 1 1 1 0 0 0 0 0 0
614 0 0 0 2 0 1 -1 -3 -6 -15 3 5 3 2 1 1 0 0 0 0
768 0 0 2 0 0 0 -1 -1 -6 -7 3 2 4 5 2 1 1 0 0 0
921 0 -8 0 0 0 -2 -4 -2 -3 -8 -1 -1 0 4 3 1 1 1 0 0
1075 0 1 1 0 -1 0 -10 -6 -4 0 -2 -6 -8 1 0 -1 1 0 0 0
1228 0 0 0 2 3 5 -1 -1 4 6 4 0 -1 2 0 0 0 -1 0 0
1382 0 -1 0 1 3 6 3 1 4 8 2 -1 3 3 1 -1 -1 1 0 0
1536 2 0 -2 -3 0 2 0 -3 -2 2 -5 -5 -1 3 -1 -2 -2 0 0 0
1689 0 -1 -2 -2 0 2 1 2 2 6 1 -1 3 7 2 1 -1 -1 0 0
1843 0 -1 -1 -1 -1 1 -1 3 6 4 2 -1 0 3 2 1 0 0 0 0
1996 0 0 0 0 -2 0 -7 -3 2 1 -6 -6 -7 0 2 1 0 2 0 0
2150 0 -2 -1 0 -1 -1 0 1 3 -7 -7 -8 -3 1 1 1 1 -1 0 0
2304 0 0 -1 0 0 2 3 3 4 -5 -9 -4 1 2 1 0 0 0 0 0
2457 0 0 0 0 -1 2 2 4 4 -11 -11 -4 0 1 0 -1 0 0 0 0
2611 0 0 0 0 1 1 1 0 2 0 -6 -1 -1 0 0 0 0 0 0 0
2764 0 0 0 0 0 -3 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 1 54 113 72 0 66 117 55 1 0 0 0 0 0 0
460 0 0 0 0 67 249 212 175 104 1 88 186 198 251 64 0 0 0 0 0
614 0 0 0 123 394 344 230 186 113 8 104 188 228 330 380 120 0 0 0 0
768 0 0 93 437 415 352 245 200 134 27 111 198 232 343 411 461 88 0 0 0
921 0 6 434 478 431 364 226 215 135 46 115 218 237 351 434 483 437 3 0 0
1075 0 141 456 408 345 299 211 175 103 46 95 176 194 292 369 420 448 146 0 0
1228 0 371 531 511 446 370 251 201 129 69 123 185 218 357 435 488 541 403 0 0
1382 0 454 496 452 429 379 231 222 133 61 108 211 233 374 453 497 567 522 0 0
1536 14 992 926 859 782 667 435 390 194 41 199 383 446 687 818 896 973 1039 17 0
1689 0 421 463 425 388 329 215 167 93 52 132 199 206 334 379 416 444 428 0 0
1843 0 318 434 401 359 296 155 148 120 65 133 204 237 334 384 419 445 312 0 0
1996 0 114 334 292 237 166 131 166 103 45 101 176 207 283 317 354 373 123 0 0
2150 0 3 263 252 236 219 225 213 125 44 129 211 233 354 416 437 398 6 0 0
2304 0 0 50 246 249 278 228 200 110 24 123 198 233 352 417 432 94 0 0 0
2457 0 0 0 85 259 318 215 194 103 6 112 183 228 331 382 146 0 0 0 0
2611 0 0 0 0 60 258 205 181 89 0 96 177 207 265 80 0 0 0 0 0
2764 0 0 0 0 0 4 57 118 65 0 72 116 63 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: 19199 0.957 0.014
Data within expected delta 0.90: 12131 0.911 0.009
================================================
Normal probability analysis, by run & partiality
====== Run number: 1, fulls ======
Number Slope Intercept
All data: 15362 1.166 -0.092
Data within expected delta 0.90: 9706 1.092 -0.092
====== Run number: 1, summed partials ======
Number Slope Intercept
All data: 49414 1.038 0.031
Data within expected delta 0.90: 31224 0.940 0.026
====== Run number: 1, fulls against fulls only ======
Number Slope Intercept
All data: 3220 1.218 0.000
Data within expected delta 0.90: 2034 1.203 0.000
==========================================
Final assessment of SDcorrection multipliers
Run Fulls Partials
SdFac_used _corrected _fullsonly SdFac_used _corrected
1 1.8368 2.0063 2.2097 1.5635 1.4703
================================================================================
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 0.569
Rmeas (within I+/I-) 0.062 0.779
Rmeas (all I+ & I-) 0.059 0.765
Rpim (within I+/I-) 0.043 0.529
Rpim (all I+ & I-) 0.031 0.395
Fractional partial bias -0.020 -0.121
Total number of observations 73653 10984
Total number unique 20204 2970
Mean((I)/sd(I)) 18.5 1.9
Completeness 99.5 100.0
Multiplicity 3.6 3.7
Anomalous completeness 98.1 99.2
Anomalous multiplicity 1.8 1.8
DelAnom correlation between half-sets -0.240 -0.037
Mid-Slope of Anom Normal Probability 0.911
================================================================================
Scala: ** Normal termination **
Times: User: 15.5s System: 0.8s Elapsed: 0:19