###############################################################
###############################################################
###############################################################
### CCP4 6.0: Scala version 6.0 : ##
###############################################################
User: mpr Run date: 16/ 6/2006 Run time: 10:31:53
Please reference: Collaborative Computational Project, Number 4. 1994.
"The CCP4 Suite: Programs for Protein Crystallography". Acta Cryst. D50, 760-763.
as well as any specific reference in the program write-up.
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_2_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 = 164401
* 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 0.014 0.016 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 1.0398 0.9688 0.9552 0.9872 0.9251 0.8950 0.8813 0.8815 0.8661
0.8708 0.9245 0.9228 0.8659 0.9135 0.9685 1.0150 0.9809 0.9384 0.9352
0.8777 0.8956 0.8953 0.8918 0.9658 0.9842 1.0197 0.9557 0.9283 1.0140
1.0185 1.0029 1.0119 1.0331 0.9888 1.0229 1.0982
===== Cycle 1 =====
Residual Sum( w Del**2) = 0.249E+06, restraint residual = 0.00 , total residual = 0.486E+06
Sum( w Del**2) / (m-n) = 5.640
2 eigenvalues filtered out, smallest = -0.908E-09, largest filtered = -0.574E-11 Damping factor = 0.000
44194 observations used from 12156 independent reflections
Whole reflections rejected (all observations):
7963 too weak
0 outliers
B-factors normalised on point 3 in run 1
Mean and maximum shift/sd : 8.321 25.578 (parameter 8 B1.8 )
FORMATTED UNKNOWN file opened on unit 1
Logical name: SCALES, Filename: SCALES
===== Cycle 2 =====
Residual Sum( w Del**2) = 0.103E+06, restraint residual = 0.00 , total residual = 0.325E+06
Sum( w Del**2) / (m-n) = 2.490
2 eigenvalues filtered out, smallest = -0.529E-09, largest filtered = 0.299E-09 Damping factor = 0.000
41285 observations used from 11404 independent reflections
Whole reflections rejected (all observations):
7963 too weak
752 outliers
34 Emax limit
B-factors normalised on point 3 in run 1
Mean and maximum shift/sd : 1.092 2.794 (parameter 39 K1.29.1 )
===== Cycle 3 =====
Residual Sum( w Del**2) = 0.102E+06, restraint residual = 0.00 , total residual = 0.325E+06
Sum( w Del**2) / (m-n) = 2.483
2 eigenvalues filtered out, smallest = -0.392E-10, largest filtered = 0.214E-09 Damping factor = 0.000
41266 observations used from 11398 independent reflections
Whole reflections rejected (all observations):
7963 too weak
758 outliers
30 Emax limit
B-factors normalised on point 3 in run 1
Mean and maximum shift/sd : 0.232 0.494 (parameter 8 B1.8 )
===== Cycle 4 =====
Residual Sum( w Del**2) = 0.102E+06, restraint residual = 0.00 , total residual = 0.325E+06
Sum( w Del**2) / (m-n) = 2.484
2 eigenvalues filtered out, smallest = -0.131E-09, largest filtered = 0.582E-10 Damping factor = 0.000
41270 observations used from 11399 independent reflections
Whole reflections rejected (all observations):
7963 too weak
757 outliers
30 Emax limit
B-factors normalised on point 3 in run 1
Mean and maximum shift/sd : 0.050 0.243 (parameter 1 B1.1 )
=== 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: -1.987 -0.639 0.239 -1.126 -2.576 -2.398 -2.994 -3.298 -3.047 -2.838
Shift : 0.029 -0.022 0.003 -0.002 0.002 0.002 0.004 0.000 0.010 0.009
New value: -1.957 -0.660 0.242 -1.128 -2.574 -2.396 -2.990 -3.298 -3.037 -2.829
Error : 0.121 0.107 0.102 0.110 0.107 0.098 0.095 0.096 0.094 0.114
Number : 5369 9724 10544 10376 10533 11354 12289 12472 10848 5725
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 1.067 0.983 1.022 0.948 0.989 0.938 0.985 0.956 0.995
Shift : 0.000 0.001 0.000 0.000 -0.001 0.001 0.000 0.000 0.000 0.000
New value: 1.000 1.067 0.984 1.022 0.947 0.990 0.938 0.986 0.956 0.995
Error : 0.008 0.008 0.007 0.007 0.006 0.007 0.006 0.007 0.007 0.007
Number : 1863 2981 3868 3874 3812 3765 3765 3772 3742 3765
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: 1.007 1.003 1.010 1.024 0.973 1.006 0.960 0.961 0.992 1.021
Shift : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
New value: 1.007 1.004 1.011 1.024 0.973 1.006 0.960 0.961 0.993 1.021
Error : 0.007 0.007 0.008 0.008 0.007 0.008 0.007 0.007 0.007 0.007
Number : 3697 3658 3632 3614 3576 3607 3656 3688 3809 3898
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: 1.034 1.028 1.103 1.061 1.100 1.065 1.068 1.091 1.104 1.109
Shift : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
New value: 1.034 1.029 1.103 1.061 1.100 1.065 1.068 1.091 1.104 1.109
Error : 0.007 0.007 0.008 0.007 0.008 0.007 0.007 0.007 0.007 0.008
Number : 3964 4095 4231 4412 4512 4461 4531 4572 4392 4391
Parameter: K1.31.1 K1.32.1 K1.33.1 K1.34.1 K1.35.1 K1.36.1 K1.37.1
Old value: 1.087 1.057 1.080 1.035 1.061 0.973 1.025
Shift : 0.001 0.000 0.001 0.000 0.001 0.000 0.000
New value: 1.087 1.057 1.080 1.035 1.062 0.974 1.025
Error : 0.007 0.007 0.007 0.007 0.008 0.007 0.008
Number : 4309 4315 4203 4124 4013 3085 1931
Final scale factors
************************************************************************************************************************
Final scale factors:
====================
============ Run 1 =============
Relative B-factors:
1 2 3 4 5 6 7 8 9 10
B-smooth: -1.8 -0.7 0.0 -1.1 -2.4 -2.5 -3.0 -3.2 -3.0 -2.9
B-factor: -2.0 -0.7 0.2 -1.1 -2.6 -2.4 -3.0 -3.3 -3.0 -2.8
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
1.017 1.034 1.009 0.997 0.971 0.969 0.958 0.969
1.000 1.067 0.984 1.022 0.947 0.990 0.938 0.986
(0.008) (0.008) (0.007) (0.007) (0.006) (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
0.970 0.989 1.004 1.006 1.012 1.010 0.990 0.989
0.956 0.995 1.007 1.004 1.011 1.024 0.973 1.006
(0.007) (0.007) (0.007) (0.007) (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
0.970 0.968 0.992 1.017 1.030 1.045 1.078 1.078
0.960 0.961 0.993 1.021 1.034 1.029 1.103 1.061
(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
1.084 1.073 1.072 1.089 1.102 1.103 1.085 1.068
1.100 1.065 1.068 1.091 1.104 1.109 1.087 1.057
(0.008) (0.007) (0.007) (0.007) (0.007) (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
1.065 1.050 1.036 1.002 1.011
1.080 1.035 1.062 0.974 1.025
(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 = 11136.
Outliers with two observations will be kept
===========================
Normal probability analysis
====== Run number: 1, Fulls ======
Number Slope Intercept
All data: 6105 2.344 -0.567
Data within expected delta 0.90: 3857 2.245 -0.558
====== Run number: 1, Partials ======
Number Slope Intercept
All data: 63096 2.083 0.002
Data within expected delta 0.90: 39870 1.964 0.002
Update of SDcorrection parameters:
Fulls Partials
initial values: 1.0000 0.0000 0.0200 1.0000 0.0000 0.0200
changed to: 2.2455 1.9640
==========================================
================================================
Normal probability analysis of anomalous differences
====== Anomalous differences ======
Number Slope Intercept
All data: 19173 0.879 0.012
Data within expected delta 0.90: 12115 0.811 0.011
Outlier rejection limits limits for I+ v I- have been adjusted by a factor 3.700 * 0.811 (AnomProbSlope)
==== For all observations including I+ & I- ====
Reflections measured 3 or more times: 10.999 maximum deviation from weighted mean of all other observations
Reflections measured twice: 10.999 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 5.282 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -5 1 21 127 5.217 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -5 1 21 126 5.224 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -5 1 21 102 5.279 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -5 3 20 105 4.943 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -5 3 20 125 4.866 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -5 3 20 123 4.898 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -5 3 20 98 4.967 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -4 1 21 110 6.108 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -4 1 21 133 6.006 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -4 1 21 133 6.003 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -4 3 22 112 6.154 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -4 3 22 134 6.097 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -4 3 22 107 6.240 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -4 5 22 113 4.811 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -4 5 22 135 4.813 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -4 5 22 135 4.827 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -4 5 22 104 4.873 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -3 1 22 116 6.618 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -3 1 22 141 6.541 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -3 1 22 141 6.737 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -3 1 22 115 6.697 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -3 1 23 116 5.226 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -3 1 23 142 5.239 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -3 1 23 142 5.235 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -3 1 23 115 5.244 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -3 3 22 117 6.193 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -3 3 22 140 6.230 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -3 3 22 142 6.268 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -3 3 22 114 6.252 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -2 1 22 122 5.823 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -2 1 22 147 5.849 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -2 1 22 148 5.994 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -2 1 22 121 5.935 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -2 11 23 124 4.631 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -2 11 23 145 4.649 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -2 11 23 160 4.771 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -2 11 23 112 4.630 acentric
WRITTEN OUTPUT MTZ FILE
Logical Name: HKLOUT Filename: /tmp/junk_mpr78_p21_2_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 = 20205
* 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 : 164401
Number of unique reflections read : 20328
Number of observations output : 20205
Number of outliers rejected : 5
Number of observations rejected on Emax limit : 38
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 437 0 17.820 1.710
Negative < 5sigma 80 0
BG gradient too large 35 0 0.075 0.029
Profile-fitted overloads 253 0
Spots on edge 6750 0
Statistics below are accumulated from:- 20102 unique reflections, 72587 observations
(of which 7404 are fully recorded, 65183 are summed partials, 0 are scaled partials)
this excludes 61 good observations measured once only
Maximum number of parts in a partially recorded reflection: 5
8 partial sets with too many parts
2132 partial sets with total fraction too small
220 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 1.03 1.04 1.04 1.04 1.04 1.04 1.04 1.03 1.02 1.02 1.01 1.01 1.01 1.01 1.00 1.00 0.99 0.99
5.70 1.04 1.05 1.05 1.05 1.05 1.05 1.05 1.04 1.03 1.03 1.02 1.02 1.02 1.01 1.01 1.01 1.00 0.99
4.66 1.06 1.06 1.07 1.07 1.07 1.07 1.06 1.05 1.04 1.04 1.03 1.03 1.03 1.02 1.02 1.01 1.01 1.00
4.03 1.07 1.07 1.08 1.08 1.08 1.08 1.07 1.06 1.06 1.05 1.04 1.04 1.03 1.03 1.03 1.02 1.01 1.01
3.61 1.09 1.09 1.09 1.09 1.09 1.09 1.08 1.08 1.07 1.06 1.05 1.05 1.04 1.04 1.03 1.03 1.02 1.01
3.29 1.10 1.10 1.11 1.11 1.11 1.10 1.10 1.09 1.08 1.07 1.06 1.06 1.05 1.05 1.04 1.04 1.03 1.02
3.05 1.12 1.12 1.12 1.12 1.12 1.12 1.11 1.10 1.09 1.08 1.07 1.07 1.06 1.06 1.05 1.04 1.04 1.03
2.85 1.13 1.13 1.14 1.14 1.14 1.13 1.12 1.11 1.10 1.09 1.08 1.08 1.07 1.07 1.06 1.05 1.04 1.03
2.69 1.15 1.15 1.15 1.15 1.15 1.15 1.14 1.13 1.11 1.10 1.09 1.09 1.08 1.08 1.07 1.06 1.05 1.04
2.55 1.16 1.16 1.17 1.17 1.17 1.16 1.15 1.14 1.13 1.11 1.11 1.10 1.09 1.08 1.08 1.07 1.06 1.04
Overall 1.11 1.11 1.12 1.12 1.12 1.11 1.11 1.10 1.08 1.08 1.07 1.06 1.06 1.05 1.05 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 0.98 0.98 0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.96 0.96 0.96 0.96 0.96 0.97 0.97 0.97
5.70 0.99 0.98 0.98 0.98 0.98 0.98 0.97 0.97 0.97 0.97 0.96 0.96 0.96 0.96 0.96 0.97 0.97 0.97
4.66 0.99 0.99 0.98 0.98 0.98 0.98 0.98 0.98 0.97 0.97 0.97 0.96 0.96 0.96 0.96 0.97 0.97 0.97
4.03 1.00 0.99 0.99 0.99 0.99 0.98 0.98 0.98 0.98 0.97 0.97 0.96 0.96 0.96 0.96 0.97 0.97 0.97
3.61 1.00 1.00 0.99 0.99 0.99 0.99 0.99 0.98 0.98 0.97 0.97 0.97 0.96 0.96 0.97 0.97 0.97 0.97
3.29 1.01 1.00 1.00 1.00 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
3.05 1.02 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
2.85 1.02 1.01 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
2.69 1.03 1.02 1.01 1.01 1.01 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
2.55 1.03 1.03 1.02 1.02 1.01 1.01 1.00 1.00 0.99 0.99 0.98 0.98 0.97 0.97 0.97 0.97 0.97 0.97
Overall 1.01 1.01 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
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 0.97 0.98 0.98 0.99 0.99 1.00 1.00 1.00 1.01 1.01 1.01 1.01 1.01
5.70 0.97 0.97 0.97 0.97 0.97 0.97 0.98 0.98 0.99 0.99 1.00 1.00 1.00 1.01 1.01 1.01 1.01 1.01
4.66 0.97 0.97 0.97 0.97 0.97 0.97 0.98 0.98 0.99 0.99 1.00 1.00 1.01 1.01 1.01 1.02 1.02 1.02
4.03 0.97 0.97 0.97 0.97 0.97 0.97 0.98 0.98 0.99 0.99 1.00 1.01 1.01 1.01 1.02 1.02 1.02 1.02
3.61 0.97 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
3.29 0.97 0.97 0.97 0.97 0.97 0.97 0.98 0.99 0.99 1.00 1.00 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 0.97 0.98 0.99 0.99 1.00 1.01 1.01 1.02 1.02 1.03 1.03 1.04 1.04
2.85 0.97 0.97 0.97 0.97 0.97 0.97 0.98 0.99 0.99 1.00 1.01 1.01 1.02 1.03 1.03 1.04 1.04 1.04
2.69 0.97 0.97 0.97 0.97 0.97 0.98 0.98 0.99 0.99 1.00 1.01 1.02 1.02 1.03 1.04 1.04 1.05 1.05
2.55 0.97 0.97 0.97 0.97 0.97 0.98 0.98 0.99 0.99 1.00 1.01 1.02 1.03 1.03 1.04 1.05 1.05 1.06
Overall 0.97 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
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 1.02 1.02 1.02 1.02 1.02 1.02 1.02 1.02 1.01 1.01 1.00 1.00 1.00 1.00
5.70 1.01 1.02 1.02 1.02 1.02 1.02 1.03 1.03 1.03 1.03 1.03 1.03 1.02 1.02 1.02 1.01 1.01 1.01
4.66 1.02 1.02 1.02 1.03 1.03 1.03 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.03 1.03 1.03 1.03 1.03
4.03 1.03 1.03 1.03 1.04 1.04 1.04 1.05 1.05 1.05 1.05 1.05 1.05 1.05 1.05 1.04 1.04 1.04 1.04
3.61 1.03 1.03 1.04 1.04 1.05 1.05 1.05 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06
3.29 1.04 1.04 1.05 1.05 1.06 1.06 1.06 1.07 1.07 1.07 1.08 1.08 1.08 1.07 1.07 1.07 1.07 1.08
3.05 1.04 1.05 1.05 1.06 1.06 1.07 1.07 1.08 1.08 1.08 1.09 1.09 1.09 1.09 1.09 1.08 1.09 1.09
2.85 1.05 1.06 1.06 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 1.11
2.69 1.06 1.06 1.07 1.07 1.08 1.09 1.09 1.10 1.10 1.11 1.11 1.12 1.11 1.11 1.11 1.12 1.12 1.12
2.55 1.06 1.07 1.08 1.08 1.09 1.10 1.10 1.11 1.11 1.12 1.12 1.13 1.13 1.13 1.13 1.13 1.14 1.14
Overall 1.04 1.04 1.05 1.06 1.06 1.07 1.07 1.07 1.08 1.08 1.08 1.09 1.08 1.08 1.08 1.08 1.08 1.08
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 1.00 1.00 0.99 0.99 0.98 0.98 0.98 0.98 0.98 0.98 0.98 0.98 0.99 1.00 1.00
5.70 1.01 1.01 1.02 1.01 1.01 1.01 1.00 1.00 0.99 0.99 0.99 0.99 1.00 1.00 1.00 1.01 1.01 1.02
4.66 1.03 1.03 1.03 1.03 1.03 1.03 1.02 1.02 1.01 1.01 1.01 1.01 1.01 1.02 1.02 1.03 1.03 1.04
4.03 1.04 1.05 1.05 1.05 1.05 1.04 1.04 1.04 1.03 1.03 1.03 1.03 1.03 1.04 1.04 1.05 1.05 1.06
3.61 1.06 1.06 1.07 1.07 1.07 1.06 1.06 1.06 1.05 1.05 1.05 1.05 1.05 1.06 1.06 1.07 1.07 1.08
3.29 1.08 1.08 1.08 1.09 1.09 1.08 1.08 1.07 1.07 1.07 1.07 1.07 1.07 1.08 1.08 1.09 1.09 1.10
3.05 1.09 1.10 1.10 1.10 1.10 1.10 1.10 1.09 1.09 1.09 1.09 1.09 1.10 1.10 1.10 1.11 1.11 1.12
2.85 1.11 1.12 1.12 1.12 1.12 1.12 1.12 1.11 1.11 1.11 1.11 1.11 1.12 1.12 1.13 1.13 1.13 1.14
2.69 1.13 1.13 1.14 1.14 1.14 1.14 1.14 1.14 1.13 1.13 1.13 1.13 1.14 1.14 1.15 1.15 1.16 1.16
2.55 1.15 1.15 1.16 1.16 1.16 1.16 1.16 1.16 1.15 1.15 1.15 1.16 1.16 1.17 1.17 1.17 1.18 1.19
Overall 1.09 1.09 1.09 1.10 1.09 1.09 1.09 1.09 1.09 1.08 1.08 1.08 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 1.01 1.02 1.02 1.03 1.03 1.04 1.04 1.04 1.04 1.04 1.04 1.05 1.05 1.06 1.06 1.07 1.08
5.70 1.02 1.03 1.04 1.04 1.04 1.05 1.05 1.05 1.06 1.06 1.06 1.06 1.07 1.07 1.07 1.08 1.09 1.09
4.66 1.04 1.05 1.06 1.06 1.06 1.07 1.07 1.08 1.08 1.08 1.08 1.08 1.09 1.09 1.09 1.10 1.11 1.12
4.03 1.06 1.07 1.07 1.08 1.08 1.09 1.09 1.10 1.10 1.10 1.10 1.10 1.11 1.11 1.12 1.12 1.13 1.14
3.61 1.08 1.09 1.09 1.10 1.10 1.11 1.11 1.12 1.12 1.12 1.12 1.13 1.13 1.13 1.14 1.15 1.15 1.16
3.29 1.10 1.11 1.12 1.12 1.13 1.13 1.13 1.14 1.14 1.14 1.15 1.15 1.15 1.15 1.16 1.17 1.18 1.19
3.05 1.13 1.13 1.14 1.14 1.15 1.15 1.16 1.16 1.16 1.17 1.17 1.17 1.17 1.18 1.18 1.19 1.20 1.21
2.85 1.15 1.15 1.16 1.17 1.17 1.17 1.18 1.18 1.19 1.19 1.19 1.19 1.20 1.20 1.21 1.21 1.22 1.24
2.69 1.17 1.18 1.18 1.19 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 1.20 1.20 1.21 1.21 1.22 1.22 1.23 1.23 1.23 1.23 1.24 1.24 1.25 1.25 1.26 1.28 1.29
Overall 1.12 1.13 1.13 1.14 1.14 1.14 1.15 1.15 1.15 1.16 1.16 1.16 1.16 1.17 1.18 1.18 1.19 1.21
Rotation 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126
dmax
8.06 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.09 1.09
5.70 1.11 1.11 1.11 1.12 1.11 1.11 1.11 1.11 1.11 1.12 1.12 1.13 1.12 1.12 1.12 1.11 1.11 1.11
4.66 1.13 1.13 1.14 1.14 1.14 1.14 1.14 1.14 1.14 1.14 1.15 1.15 1.15 1.15 1.14 1.14 1.14 1.14
4.03 1.15 1.15 1.16 1.16 1.16 1.16 1.16 1.16 1.17 1.17 1.17 1.17 1.17 1.17 1.17 1.17 1.17 1.17
3.61 1.17 1.18 1.18 1.19 1.19 1.19 1.19 1.19 1.19 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.19
3.29 1.20 1.21 1.21 1.21 1.21 1.21 1.22 1.22 1.22 1.22 1.23 1.23 1.23 1.23 1.23 1.22 1.22 1.22
3.05 1.22 1.23 1.24 1.24 1.24 1.24 1.24 1.24 1.25 1.25 1.25 1.26 1.26 1.26 1.25 1.25 1.25 1.25
2.85 1.25 1.26 1.26 1.26 1.27 1.27 1.27 1.27 1.27 1.28 1.28 1.29 1.29 1.29 1.29 1.28 1.28 1.28
2.69 1.27 1.28 1.29 1.29 1.29 1.29 1.30 1.30 1.30 1.31 1.31 1.31 1.32 1.32 1.31 1.31 1.31 1.31
2.55 1.30 1.31 1.31 1.32 1.32 1.32 1.32 1.33 1.33 1.34 1.34 1.34 1.35 1.35 1.35 1.34 1.34 1.34
Overall 1.21 1.22 1.23 1.23 1.23 1.23 1.23 1.24 1.23 1.24 1.25 1.25 1.24 1.24 1.25 1.25 1.24 1.24
Rotation 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144
dmax
8.06 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.10 1.10 1.11 1.11 1.11 1.11 1.12 1.12 1.12 1.12 1.12
5.70 1.11 1.11 1.11 1.11 1.12 1.12 1.12 1.12 1.13 1.13 1.14 1.14 1.14 1.14 1.15 1.15 1.15 1.14
4.66 1.14 1.14 1.14 1.14 1.14 1.14 1.15 1.15 1.16 1.16 1.17 1.17 1.17 1.17 1.18 1.18 1.18 1.18
4.03 1.16 1.16 1.16 1.16 1.17 1.18 1.18 1.18 1.19 1.19 1.19 1.20 1.20 1.20 1.20 1.20 1.21 1.20
3.61 1.19 1.19 1.19 1.20 1.20 1.20 1.21 1.21 1.22 1.22 1.22 1.23 1.23 1.23 1.23 1.23 1.24 1.23
3.29 1.22 1.22 1.22 1.22 1.22 1.23 1.24 1.24 1.24 1.25 1.25 1.26 1.26 1.26 1.26 1.27 1.26 1.27
3.05 1.25 1.25 1.25 1.25 1.26 1.26 1.27 1.27 1.27 1.28 1.29 1.29 1.29 1.29 1.30 1.30 1.30 1.30
2.85 1.28 1.28 1.28 1.28 1.29 1.29 1.30 1.31 1.31 1.31 1.32 1.32 1.32 1.33 1.33 1.33 1.33 1.33
2.69 1.31 1.31 1.31 1.32 1.32 1.32 1.33 1.33 1.34 1.35 1.35 1.35 1.36 1.36 1.36 1.36 1.37 1.36
2.55 1.34 1.34 1.35 1.35 1.35 1.36 1.36 1.37 1.38 1.38 1.38 1.39 1.39 1.40 1.40 1.40 1.40 1.40
Overall 1.24 1.23 1.22 1.26 1.25 1.26 1.26 1.26 1.27 1.27 1.27 1.27 1.28 1.28 1.29 1.29 1.29 1.29
Rotation 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162
dmax
8.06 1.12 1.12 1.12 1.11 1.11 1.10 1.10 1.09 1.10 1.09 1.08 1.09 1.08 1.08 1.08 1.08 1.08 1.07
5.70 1.15 1.14 1.14 1.14 1.14 1.13 1.12 1.12 1.11 1.11 1.10 1.11 1.11 1.11 1.11 1.11 1.10 1.10
4.66 1.17 1.17 1.17 1.16 1.16 1.16 1.15 1.15 1.14 1.13 1.13 1.14 1.13 1.13 1.13 1.13 1.13 1.12
4.03 1.21 1.21 1.20 1.20 1.19 1.18 1.18 1.18 1.17 1.17 1.16 1.16 1.16 1.16 1.16 1.16 1.16 1.15
3.61 1.23 1.23 1.23 1.23 1.22 1.22 1.21 1.20 1.20 1.20 1.19 1.19 1.19 1.19 1.19 1.19 1.18 1.18
3.29 1.27 1.26 1.26 1.25 1.25 1.24 1.24 1.23 1.23 1.22 1.22 1.22 1.22 1.22 1.21 1.21 1.21 1.21
3.05 1.29 1.30 1.29 1.29 1.28 1.27 1.27 1.26 1.26 1.25 1.25 1.25 1.25 1.25 1.24 1.24 1.24 1.24
2.85 1.33 1.33 1.32 1.32 1.31 1.31 1.30 1.29 1.29 1.28 1.28 1.28 1.27 1.27 1.27 1.27 1.27 1.26
2.69 1.36 1.36 1.36 1.35 1.34 1.34 1.33 1.33 1.32 1.31 1.31 1.31 1.31 1.30 1.30 1.30 1.30 1.29
2.55 1.40 1.40 1.39 1.38 1.38 1.37 1.36 1.36 1.35 1.35 1.34 1.34 1.34 1.34 1.33 1.33 1.33 1.32
Overall 1.29 1.28 1.29 1.29 1.27 1.25 1.26 1.25 1.25 1.24 1.24 1.24 1.23 1.23 1.24 1.23 1.22 1.22
Rotation 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180
dmax
8.06 1.08 1.07 1.07 1.06 1.06 1.06 1.06 1.06 1.05 1.04 1.03 1.02 1.02 1.02 1.02 1.02 1.02 1.02
5.70 1.09 1.09 1.09 1.09 1.09 1.08 1.08 1.08 1.07 1.06 1.05 1.04 1.04 1.04 1.03 1.04 1.04 1.04
4.66 1.12 1.12 1.11 1.11 1.11 1.11 1.10 1.10 1.10 1.09 1.08 1.07 1.06 1.06 1.06 1.06 1.06 1.06
4.03 1.14 1.14 1.14 1.14 1.14 1.13 1.13 1.12 1.12 1.11 1.10 1.09 1.08 1.08 1.08 1.08 1.09 1.09
3.61 1.17 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 1.11
3.29 1.20 1.20 1.19 1.19 1.19 1.19 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 1.22 1.22 1.22 1.21 1.21 1.20 1.19 1.19 1.18 1.17 1.16 1.16 1.16 1.16 1.16 1.16
2.85 1.26 1.25 1.25 1.25 1.24 1.24 1.24 1.23 1.22 1.21 1.20 1.19 1.19 1.18 1.18 1.18 1.19 1.19
2.69 1.29 1.28 1.28 1.28 1.27 1.27 1.26 1.26 1.25 1.24 1.23 1.22 1.21 1.21 1.21 1.21 1.21 1.22
2.55 1.32 1.31 1.31 1.31 1.30 1.30 1.29 1.29 1.28 1.27 1.26 1.25 1.24 1.24 1.23 1.24 1.24 1.24
Overall 1.23 1.21 1.21 1.21 1.21 1.20 1.20 1.20 1.19 1.18 1.17 1.15 1.15 1.15 1.15 1.15 1.15 1.15
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 -2.028 1.1314 1.0250 72690 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 6636.9 467.7 6102 56977 529.0 12.55 0.050 72587 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 0.048 0.045 0.029 19169 6530. 467.7 14.0 508. 17.1 63079 17809 704 -0.022 25293
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 0.048 0.029 19169 6530. 467.7 14.0 508.4 63079 17809 704 -0.022 25293 -133.8
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 72690 20205 721 99.5 99.5 3.6 98.0 98.0 1.8 0.062 0.058 0.045 0.042 0.031 0.064 0.064
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 2.24545 0.00000 0.02000 1.96402 0.00000 0.02000
TOTALS:
0 -421. 209647. 11504. 6102 -0.28 1.10 14582. 56977 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 20 9 10 8 0 5 9 10 0 0 0 0 0 0 0
460 0 0 0 0 9 9 10 10 15 0 13 11 8 8 7 0 0 0 0 0
614 0 0 0 10 8 9 11 14 13 0 12 13 13 10 8 8 0 0 0 0
768 0 0 12 9 10 12 14 11 18 23 9 11 13 14 9 7 7 0 0 0
921 0 5 10 9 12 12 14 13 15 19 11 14 11 12 11 7 8 17 0 0
1075 0 7 10 13 13 13 25 14 11 22 13 16 22 12 11 9 8 9 0 0
1228 0 9 10 13 11 13 13 10 8 10 12 13 16 14 9 10 9 9 0 0
1382 0 9 10 11 15 14 12 7 8 10 11 11 12 15 12 10 10 8 0 0
1536 6 8 11 13 12 14 13 11 9 7 8 12 13 12 13 12 13 9 11 0
1689 0 8 10 10 10 14 12 11 12 12 8 8 14 18 14 13 13 11 0 0
1843 0 9 8 10 12 13 11 14 12 12 7 10 13 14 12 12 9 9 0 0
1996 0 9 9 10 9 9 16 14 15 22 15 13 22 13 12 10 10 9 0 0
2150 0 14 9 7 7 8 11 11 12 41 12 12 15 11 12 9 10 1 0 0
2304 0 0 8 7 7 10 9 10 12 54 15 12 13 12 9 9 7 0 0 0
2457 0 0 0 7 7 8 10 10 11 0 16 11 11 10 7 8 0 0 0 0
2611 0 0 0 0 10 8 8 8 9 0 14 10 7 8 9 0 0 0 0 0
2764 0 0 0 0 0 2 8 10 9 0 8 7 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 -10 0 -1 -2 0 0 1 2 1 0 0 0 0 0 0
460 0 0 0 0 -1 0 -1 -2 -4 0 2 1 1 1 0 0 0 0 0 0
614 0 0 0 2 0 0 -1 -3 -5 0 3 4 3 2 1 0 0 0 0 0
768 0 0 3 0 1 -1 -1 -2 -6 -6 2 2 3 5 2 1 1 0 0 0
921 0 -3 1 1 0 -2 -4 -2 -5 -6 -1 -1 -1 3 2 1 1 3 0 0
1075 0 1 2 0 -1 -1 -9 -5 -5 -1 -1 -6 -8 0 -1 -1 0 -1 0 0
1228 0 -1 0 1 2 4 -2 -1 2 5 3 0 -2 1 0 -1 -1 -1 0 0
1382 0 -2 -1 0 3 4 2 1 3 6 2 -1 2 3 0 -1 -2 0 0 0
1536 1 -1 -2 -3 0 2 0 -1 0 1 -3 -4 -1 2 -1 -3 -3 -1 -2 0
1689 0 -1 -2 -2 0 2 1 2 2 2 -1 -1 3 7 2 0 -1 -2 0 0
1843 0 -1 -1 0 0 1 0 3 4 3 2 0 0 3 3 2 0 0 0 0
1996 0 0 0 0 -2 -1 -6 -3 1 1 -5 -4 -5 1 3 1 0 2 0 0
2150 0 -3 -1 0 -1 -1 -1 2 2 -8 -5 -5 -1 3 3 1 2 0 0 0
2304 0 0 -2 0 0 1 3 3 3 18 -7 -2 3 3 2 1 1 0 0 0
2457 0 0 0 0 -1 2 2 4 3 0 -8 -3 1 2 0 0 0 0 0 0
2611 0 0 0 0 0 1 1 0 2 0 -4 0 0 0 1 0 0 0 0 0
2764 0 0 0 0 0 1 0 2 -1 0 2 -1 0 -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
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 49 111 37 0 31 108 50 1 0 0 0 0 0 0
460 0 0 0 0 68 250 213 173 73 0 56 178 195 248 65 0 0 0 0 0
614 0 0 0 127 389 333 220 184 92 0 79 190 220 325 377 122 0 0 0 0
768 0 0 93 437 412 351 238 195 120 2 94 196 229 343 411 458 89 0 0 0
921 0 6 425 475 437 359 226 210 131 21 108 206 237 352 430 484 437 3 0 0
1075 0 136 458 406 337 301 209 172 93 33 85 164 193 294 369 415 448 148 0 0
1228 0 351 516 500 441 366 248 198 128 62 120 189 216 355 437 488 542 401 0 0
1382 0 439 472 441 413 367 222 220 136 56 111 214 222 369 451 491 550 497 0 0
1536 12 979 907 830 759 632 399 378 195 48 197 370 416 653 775 868 931 1011 15 0
1689 0 414 455 420 385 321 206 170 100 53 133 198 198 326 365 405 436 418 0 0
1843 0 317 429 398 357 293 153 146 116 54 132 201 228 329 384 410 435 302 0 0
1996 0 112 333 287 235 166 127 159 93 31 93 165 207 280 313 346 375 127 0 0
2150 0 3 259 251 236 217 226 208 115 23 128 204 229 354 420 434 396 5 0 0
2304 0 0 48 245 248 273 221 198 101 2 112 191 228 350 417 432 93 0 0 0
2457 0 0 0 85 257 320 212 189 84 0 92 181 222 327 384 145 0 0 0 0
2611 0 0 0 0 59 254 198 176 66 0 64 172 206 252 76 0 0 0 0 0
2764 0 0 0 0 0 3 57 107 32 0 30 117 60 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: 19169 0.934 0.015
Data within expected delta 0.90: 12113 0.899 0.011
================================================
Normal probability analysis, by run & partiality
====== Run number: 1, fulls ======
Number Slope Intercept
All data: 6105 1.122 -0.275
Data within expected delta 0.90: 3857 1.078 -0.269
====== Run number: 1, summed partials ======
Number Slope Intercept
All data: 56982 1.038 0.031
Data within expected delta 0.90: 36006 0.979 0.027
====== Run number: 1, fulls against fulls only ======
Number Slope Intercept
All data: 473 1.011 0.000
Data within expected delta 0.90: 299 0.958 0.000
==========================================
Final assessment of SDcorrection multipliers
Run Fulls Partials
SdFac_used _corrected _fullsonly SdFac_used _corrected
1 2.2455 2.4216 2.1504 1.9640 1.9233
================================================================================
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 0.474
Rmeas (within I+/I-) 0.062 0.649
Rmeas (all I+ & I-) 0.058 0.643
Rpim (within I+/I-) 0.042 0.441
Rpim (all I+ & I-) 0.031 0.334
Fractional partial bias -0.022 -0.208
Total number of observations 72690 10852
Total number unique 20205 2970
Mean((I)/sd(I)) 17.1 2.3
Completeness 99.5 100.0
Multiplicity 3.6 3.7
Anomalous completeness 98.0 99.4
Anomalous multiplicity 1.8 1.8
DelAnom correlation between half-sets -0.225 -0.017
Mid-Slope of Anom Normal Probability 0.899
================================================================================
Scala: ** Normal termination **
Times: User: 17.0s System: 0.9s Elapsed: 0:20