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### CCP4 6.0: Scala version 6.0 : ##
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User: mpr Run date: 16/ 6/2006 Run time: 15:02:49
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_8_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 = 146555
* 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 0.9940 0.9348 0.9591 0.9881 0.9165 0.8814 0.8744 0.8737 0.8501
0.8510 0.9077 0.9038 0.8465 0.9073 0.9608 0.9904 0.9540 0.9034 0.9198
0.9062 0.9279 0.9107 0.9142 0.9826 0.9988 1.0423 1.0053 0.9843 1.0266
1.0235 1.0208 1.0405 1.0477 0.9853 1.0070 1.0637
===== Cycle 1 =====
Residual Sum( w Del**2) = 0.162E+06, restraint residual = 0.00 , total residual = 0.361E+06
Sum( w Del**2) / (m-n) = 3.877
2 eigenvalues filtered out, smallest = 0.266E-09, largest filtered = 0.444E-09 Damping factor = 0.000
41941 observations used from 11427 independent reflections
Whole reflections rejected (all observations):
8737 too weak
0 outliers
B-factors normalised on point 3 in run 1
Mean and maximum shift/sd : 9.144 22.379 (parameter 8 B1.8 )
FORMATTED UNKNOWN file opened on unit 1
Logical name: SCALES, Filename: SCALES
===== Cycle 2 =====
Residual Sum( w Del**2) = 0.811E+05, restraint residual = 0.00 , total residual = 0.271E+06
Sum( w Del**2) / (m-n) = 2.035
2 eigenvalues filtered out, smallest = 0.296E-09, largest filtered = 0.332E-09 Damping factor = 0.000
39880 observations used from 10897 independent reflections
Whole reflections rejected (all observations):
8737 too weak
530 outliers
36 Emax limit
B-factors normalised on point 3 in run 1
Mean and maximum shift/sd : 0.743 2.714 (parameter 7 B1.7 )
===== Cycle 3 =====
Residual Sum( w Del**2) = 0.810E+05, restraint residual = 0.00 , total residual = 0.271E+06
Sum( w Del**2) / (m-n) = 2.032
2 eigenvalues filtered out, smallest = -0.566E-09, largest filtered = 0.352E-09 Damping factor = 0.000
39887 observations used from 10898 independent reflections
Whole reflections rejected (all observations):
8737 too weak
529 outliers
32 Emax limit
B-factors normalised on point 3 in run 1
Mean and maximum shift/sd : 0.102 0.382 (parameter 26 K1.16.1 )
===== Cycle 4 =====
Residual Sum( w Del**2) = 0.810E+05, restraint residual = 0.00 , total residual = 0.271E+06
Sum( w Del**2) / (m-n) = 2.032
2 eigenvalues filtered out, smallest = 0.260E-10, largest filtered = 0.104E-09 Damping factor = 0.000
39887 observations used from 10898 independent reflections
Whole reflections rejected (all observations):
8737 too weak
529 outliers
32 Emax limit
B-factors normalised on point 3 in run 1
Mean and maximum shift/sd : 0.029 0.123 (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: -2.088 -0.436 0.218 -1.173 -2.847 -2.255 -2.849 -3.025 -2.973 -2.560
Shift : 0.003 0.008 -0.001 0.002 0.007 -0.012 -0.010 -0.003 -0.002 0.001
New value: -2.085 -0.428 0.217 -1.171 -2.840 -2.267 -2.858 -3.027 -2.975 -2.559
Error : 0.128 0.110 0.103 0.110 0.107 0.101 0.097 0.098 0.096 0.117
Number : 5203 9340 10114 9936 10112 10949 11910 12100 10584 5620
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 1.087 0.988 1.030 0.972 1.009 0.944 0.991 0.958 1.017
Shift : 0.000 0.001 0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.000
New value: 1.000 1.088 0.988 1.031 0.972 1.009 0.944 0.991 0.959 1.017
Error : 0.008 0.009 0.007 0.008 0.007 0.007 0.006 0.007 0.007 0.007
Number : 1802 2896 3756 3753 3677 3613 3603 3589 3587 3581
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: 0.991 1.022 1.003 1.036 0.979 1.003 0.968 0.971 0.990 1.033
Shift : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
New value: 0.991 1.022 1.004 1.036 0.979 1.003 0.968 0.971 0.989 1.033
Error : 0.007 0.007 0.007 0.008 0.007 0.007 0.007 0.007 0.007 0.007
Number : 3532 3521 3508 3486 3467 3444 3469 3541 3614 3734
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: 1.056 1.041 1.141 1.089 1.132 1.086 1.105 1.120 1.132 1.130
Shift : 0.000 -0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
New value: 1.056 1.041 1.141 1.089 1.131 1.086 1.105 1.120 1.131 1.130
Error : 0.008 0.007 0.008 0.007 0.008 0.008 0.008 0.008 0.008 0.008
Number : 3847 3999 4139 4284 4396 4322 4403 4452 4272 4281
Parameter: K1.31.1 K1.32.1 K1.33.1 K1.34.1 K1.35.1 K1.36.1 K1.37.1
Old value: 1.103 1.075 1.100 1.065 1.088 0.974 1.057
Shift : 0.000 0.000 0.000 0.000 0.000 0.000 0.000
New value: 1.103 1.075 1.100 1.065 1.088 0.974 1.057
Error : 0.007 0.007 0.008 0.007 0.008 0.007 0.008
Number : 4194 4177 4076 4058 3964 3051 1899
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 -1.2 -2.6 -2.4 -2.8 -3.0 -2.9 -2.6
B-factor: -2.1 -0.4 0.2 -1.2 -2.8 -2.3 -2.9 -3.0 -3.0 -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
1.022 1.046 1.017 1.009 0.992 0.987 0.967 0.974
1.000 1.088 0.988 1.031 0.972 1.009 0.944 0.991
(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
0.977 0.999 1.003 1.011 1.014 1.016 0.996 0.990
0.959 1.017 0.991 1.022 1.004 1.036 0.979 1.003
(0.007) (0.007) (0.007) (0.007) (0.007) (0.008) (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
0.976 0.974 0.994 1.028 1.048 1.064 1.107 1.108
0.968 0.971 0.989 1.033 1.056 1.041 1.141 1.089
(0.007) (0.007) (0.007) (0.007) (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
1.112 1.099 1.104 1.119 1.129 1.125 1.102 1.086
1.131 1.086 1.105 1.120 1.131 1.130 1.103 1.075
(0.008) (0.008) (0.008) (0.008) (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
1.087 1.077 1.057 1.014 1.033
1.100 1.065 1.088 0.974 1.057
(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 = 5375.
Outliers with two observations will be kept
===========================
Normal probability analysis
====== Run number: 1, Fulls ======
Number Slope Intercept
All data: 15940 1.979 -0.153
Data within expected delta 0.90: 10072 1.832 -0.156
====== Run number: 1, Partials ======
Number Slope Intercept
All data: 65047 1.731 0.003
Data within expected delta 0.90: 41101 1.565 0.002
Update of SDcorrection parameters:
Fulls Partials
initial values: 1.0000 0.0000 0.0200 1.0000 0.0000 0.0200
changed to: 1.8323 1.5646
==========================================
================================================
Normal probability analysis of anomalous differences
====== Anomalous differences ======
Number Slope Intercept
All data: 19231 0.894 0.010
Data within expected delta 0.90: 12151 0.840 0.007
Outlier rejection limits limits for I+ v I- have been adjusted by a factor 3.700 * 0.840 (AnomProbSlope)
==== For all observations including I+ & I- ====
Reflections measured 3 or more times: 11.108 maximum deviation from weighted mean of all other observations
Reflections measured twice: 11.108 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 5.367 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -5 1 21 127 5.329 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -5 1 21 126 5.318 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -5 1 21 102 5.342 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -5 3 20 105 4.821 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -5 3 20 125 5.004 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -5 3 20 123 5.008 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -5 3 20 98 5.066 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -4 1 21 110 6.219 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -4 1 21 133 6.154 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -4 1 21 133 6.147 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -4 1 21 108 6.156 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -4 3 22 112 6.322 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -4 3 22 134 6.263 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -4 3 22 135 6.289 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -4 3 22 107 6.162 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -4 5 22 113 4.909 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -4 5 22 135 4.952 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -4 5 22 135 4.958 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -4 5 22 104 4.967 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -3 1 22 141 6.574 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -3 1 22 116 6.776 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -3 1 22 141 6.710 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -3 1 22 115 6.486 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -3 1 23 116 5.330 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -3 1 23 142 5.389 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -3 1 23 142 5.353 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -3 1 23 115 5.356 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -3 3 22 117 6.302 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -3 3 22 140 6.204 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -3 3 22 142 6.424 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -3 3 22 114 6.416 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -3 11 24 142 4.495 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -3 11 24 119 4.498 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -3 11 24 152 4.578 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -3 11 24 104 4.298 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -3 13 22 152 4.336 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -2 1 22 122 5.975 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -2 1 22 147 5.977 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -2 1 22 148 6.119 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -2 1 22 121 6.054 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -2 11 23 124 4.812 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -2 11 23 145 4.682 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -2 11 23 160 4.958 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -2 11 23 112 4.699 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -2 11 24 146 4.354 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -2 11 24 161 4.304 acentric
WRITTEN OUTPUT MTZ FILE
Logical Name: HKLOUT Filename: /tmp/junk_mpr78_p21_8_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 : 146555
Number of unique reflections read : 20328
Number of observations output : 20204
Number of outliers rejected : 4
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 135 0 11.260 1.080
Negative < 5sigma 39 0
BG gradient too large 45 0 0.079 0.029
Profile-fitted overloads 262 0
Spots on edge 5907 0
Statistics below are accumulated from:- 20148 unique reflections, 73757 observations
(of which 18754 are fully recorded, 55003 are summed partials, 0 are scaled partials)
this excludes 26 good observations measured once only
Maximum number of parts in a partially recorded reflection: 5
7 partial sets with too many parts
1752 partial sets with total fraction too small
105 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 1.05 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 1.04 1.03 1.03 1.02 1.02 1.02 1.02 1.01 1.01
4.66 1.06 1.07 1.08 1.08 1.08 1.08 1.07 1.06 1.05 1.05 1.04 1.03 1.03 1.03 1.03 1.02 1.02 1.01
4.03 1.08 1.08 1.09 1.09 1.09 1.09 1.08 1.08 1.06 1.06 1.05 1.04 1.04 1.04 1.03 1.03 1.02 1.02
3.61 1.10 1.10 1.10 1.11 1.11 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
3.29 1.11 1.11 1.12 1.12 1.12 1.12 1.11 1.10 1.09 1.08 1.07 1.06 1.06 1.05 1.05 1.04 1.04 1.03
3.05 1.13 1.13 1.13 1.14 1.14 1.13 1.12 1.11 1.10 1.09 1.08 1.07 1.07 1.06 1.06 1.05 1.04 1.03
2.85 1.14 1.15 1.15 1.15 1.15 1.15 1.14 1.12 1.11 1.10 1.09 1.08 1.08 1.07 1.06 1.06 1.05 1.04
2.69 1.16 1.16 1.17 1.17 1.17 1.16 1.15 1.14 1.12 1.11 1.10 1.09 1.08 1.08 1.07 1.06 1.05 1.05
2.55 1.18 1.18 1.18 1.18 1.18 1.17 1.16 1.15 1.13 1.12 1.11 1.10 1.09 1.09 1.08 1.07 1.06 1.05
Overall 1.12 1.13 1.13 1.13 1.13 1.13 1.12 1.11 1.09 1.08 1.07 1.07 1.06 1.06 1.05 1.05 1.04 1.03
Rotation 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36
dmax
8.06 1.00 1.00 0.99 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
5.70 1.00 1.00 1.00 1.00 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
4.66 1.01 1.00 1.00 1.00 1.00 1.00 0.99 0.99 0.99 0.98 0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97
4.03 1.01 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
3.61 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
3.29 1.02 1.02 1.01 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
3.05 1.03 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
2.85 1.03 1.03 1.02 1.02 1.01 1.01 1.01 1.00 0.99 0.99 0.98 0.97 0.97 0.97 0.97 0.97 0.97 0.97
2.69 1.04 1.03 1.03 1.02 1.02 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
2.55 1.04 1.03 1.03 1.02 1.02 1.02 1.01 1.00 1.00 0.99 0.98 0.98 0.97 0.97 0.97 0.97 0.97 0.97
Overall 1.03 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
Rotation 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54
dmax
8.06 0.97 0.98 0.98 0.98 0.98 0.98 0.99 0.99 1.00 1.00 1.00 1.00 1.00 1.01 1.01 1.01 1.01 1.01
5.70 0.97 0.98 0.98 0.98 0.98 0.98 0.99 0.99 1.00 1.00 1.00 1.01 1.01 1.01 1.01 1.01 1.01 1.02
4.66 0.97 0.97 0.98 0.98 0.98 0.98 0.99 0.99 1.00 1.00 1.01 1.01 1.01 1.01 1.01 1.02 1.02 1.02
4.03 0.97 0.97 0.97 0.98 0.98 0.98 0.99 1.00 1.00 1.00 1.01 1.01 1.01 1.02 1.02 1.02 1.02 1.03
3.61 0.97 0.97 0.97 0.98 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 1.03
3.29 0.97 0.97 0.97 0.98 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 1.04
3.05 0.97 0.97 0.97 0.98 0.98 0.98 0.99 1.00 1.00 1.01 1.01 1.02 1.02 1.03 1.03 1.03 1.04 1.05
2.85 0.97 0.97 0.97 0.98 0.98 0.98 0.99 1.00 1.00 1.01 1.02 1.02 1.02 1.03 1.03 1.04 1.05 1.05
2.69 0.97 0.97 0.97 0.98 0.98 0.98 0.99 1.00 1.01 1.01 1.02 1.02 1.03 1.03 1.04 1.04 1.05 1.06
2.55 0.97 0.97 0.97 0.98 0.98 0.98 0.99 1.00 1.01 1.01 1.02 1.02 1.03 1.04 1.04 1.05 1.06 1.06
Overall 0.97 0.97 0.97 0.98 0.98 0.98 0.99 1.00 1.00 1.01 1.01 1.02 1.02 1.02 1.03 1.03 1.04 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 1.02 1.02 1.02 1.02 1.02 1.02 1.02 1.02 1.02 1.03 1.02 1.02 1.02 1.01 1.01 1.00 1.00
5.70 1.02 1.02 1.02 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.04 1.03 1.03 1.02 1.02 1.02 1.02
4.66 1.03 1.03 1.03 1.03 1.03 1.04 1.04 1.04 1.05 1.05 1.05 1.05 1.05 1.04 1.04 1.04 1.03 1.04
4.03 1.03 1.04 1.04 1.04 1.04 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
3.61 1.04 1.04 1.05 1.05 1.05 1.06 1.06 1.06 1.07 1.07 1.07 1.08 1.07 1.07 1.07 1.07 1.07 1.07
3.29 1.04 1.05 1.06 1.06 1.06 1.06 1.07 1.07 1.08 1.08 1.09 1.09 1.09 1.09 1.08 1.08 1.08 1.09
3.05 1.05 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
2.85 1.06 1.06 1.07 1.08 1.08 1.08 1.09 1.10 1.10 1.11 1.11 1.12 1.12 1.12 1.12 1.12 1.12 1.12
2.69 1.06 1.07 1.08 1.08 1.09 1.09 1.10 1.11 1.11 1.12 1.13 1.13 1.13 1.13 1.13 1.13 1.14 1.14
2.55 1.07 1.08 1.09 1.09 1.10 1.10 1.11 1.12 1.12 1.13 1.14 1.14 1.15 1.15 1.15 1.15 1.15 1.16
Overall 1.05 1.05 1.06 1.06 1.07 1.07 1.07 1.08 1.08 1.09 1.09 1.10 1.10 1.10 1.09 1.10 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 1.00 1.00 1.00 0.99 0.99 0.99 0.98 0.99 0.99 0.98 0.99 0.99 1.00 1.00 1.01
5.70 1.02 1.02 1.02 1.02 1.02 1.01 1.01 1.01 1.00 1.00 1.00 1.00 1.01 1.00 1.01 1.01 1.02 1.02
4.66 1.04 1.04 1.04 1.04 1.04 1.03 1.03 1.03 1.03 1.02 1.02 1.02 1.02 1.03 1.03 1.03 1.04 1.04
4.03 1.05 1.05 1.06 1.06 1.06 1.05 1.05 1.05 1.05 1.04 1.04 1.05 1.05 1.05 1.05 1.05 1.06 1.06
3.61 1.07 1.07 1.07 1.08 1.08 1.08 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.08 1.08 1.08
3.29 1.09 1.09 1.09 1.10 1.10 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.10 1.10 1.11
3.05 1.11 1.11 1.11 1.12 1.12 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.12 1.12 1.12 1.13
2.85 1.13 1.13 1.13 1.14 1.14 1.14 1.14 1.13 1.13 1.13 1.13 1.13 1.14 1.14 1.14 1.14 1.14 1.15
2.69 1.15 1.15 1.16 1.16 1.16 1.16 1.16 1.16 1.16 1.16 1.16 1.16 1.16 1.16 1.16 1.17 1.17 1.17
2.55 1.17 1.17 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.19 1.19 1.19 1.19 1.20
Overall 1.10 1.10 1.11 1.11 1.11 1.11 1.11 1.10 1.11 1.10 1.10 1.10 1.10 1.11 1.11 1.11 1.12 1.12
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 1.06 1.06 1.06 1.06 1.07 1.07 1.08 1.08 1.09 1.10
5.70 1.03 1.03 1.04 1.05 1.05 1.06 1.07 1.07 1.07 1.08 1.08 1.08 1.08 1.09 1.09 1.10 1.11 1.12
4.66 1.05 1.05 1.06 1.07 1.07 1.08 1.09 1.09 1.09 1.10 1.10 1.10 1.10 1.11 1.11 1.12 1.13 1.14
4.03 1.07 1.08 1.08 1.09 1.09 1.10 1.11 1.11 1.12 1.12 1.12 1.12 1.12 1.13 1.13 1.14 1.15 1.16
3.61 1.09 1.10 1.10 1.11 1.11 1.12 1.13 1.13 1.13 1.14 1.14 1.14 1.14 1.15 1.15 1.16 1.17 1.18
3.29 1.11 1.12 1.12 1.13 1.14 1.14 1.15 1.15 1.16 1.16 1.16 1.16 1.16 1.17 1.18 1.18 1.20 1.21
3.05 1.13 1.14 1.15 1.15 1.16 1.16 1.17 1.17 1.18 1.18 1.18 1.18 1.19 1.19 1.20 1.21 1.22 1.23
2.85 1.15 1.16 1.17 1.17 1.18 1.19 1.19 1.20 1.20 1.20 1.20 1.20 1.21 1.22 1.22 1.23 1.24 1.25
2.69 1.18 1.18 1.19 1.20 1.20 1.21 1.21 1.22 1.22 1.22 1.23 1.23 1.23 1.24 1.24 1.25 1.26 1.28
2.55 1.20 1.21 1.21 1.22 1.22 1.23 1.24 1.24 1.24 1.25 1.25 1.25 1.26 1.26 1.26 1.27 1.29 1.30
Overall 1.12 1.13 1.13 1.15 1.15 1.15 1.16 1.16 1.17 1.17 1.17 1.18 1.18 1.19 1.19 1.19 1.21 1.22
Rotation 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126
dmax
8.06 1.11 1.11 1.12 1.12 1.13 1.12 1.12 1.12 1.12 1.13 1.13 1.13 1.13 1.12 1.12 1.12 1.12 1.11
5.70 1.13 1.14 1.14 1.14 1.15 1.14 1.14 1.14 1.14 1.15 1.15 1.15 1.15 1.15 1.14 1.14 1.14 1.14
4.66 1.15 1.16 1.16 1.17 1.17 1.17 1.17 1.17 1.17 1.17 1.17 1.17 1.17 1.17 1.17 1.16 1.16 1.16
4.03 1.17 1.18 1.19 1.19 1.19 1.19 1.19 1.19 1.19 1.20 1.20 1.20 1.20 1.20 1.19 1.19 1.19 1.19
3.61 1.20 1.21 1.21 1.22 1.22 1.22 1.22 1.22 1.22 1.22 1.23 1.22 1.22 1.22 1.22 1.22 1.22 1.22
3.29 1.22 1.23 1.24 1.24 1.24 1.24 1.24 1.24 1.25 1.25 1.25 1.25 1.25 1.25 1.25 1.24 1.24 1.24
3.05 1.25 1.25 1.26 1.26 1.27 1.27 1.27 1.27 1.27 1.27 1.28 1.28 1.28 1.28 1.28 1.27 1.27 1.27
2.85 1.27 1.28 1.29 1.29 1.29 1.30 1.30 1.30 1.30 1.30 1.31 1.31 1.31 1.31 1.30 1.30 1.30 1.30
2.69 1.29 1.31 1.31 1.32 1.32 1.32 1.32 1.32 1.33 1.33 1.33 1.33 1.34 1.34 1.33 1.33 1.33 1.33
2.55 1.32 1.33 1.34 1.34 1.35 1.35 1.35 1.35 1.36 1.36 1.36 1.36 1.37 1.36 1.36 1.36 1.36 1.36
Overall 1.23 1.24 1.25 1.26 1.26 1.26 1.26 1.26 1.26 1.26 1.27 1.27 1.26 1.26 1.27 1.27 1.26 1.26
Rotation 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144
dmax
8.06 1.11 1.12 1.12 1.12 1.12 1.12 1.13 1.13 1.14 1.14 1.14 1.14 1.14 1.14 1.15 1.14 1.15 1.15
5.70 1.13 1.14 1.14 1.14 1.15 1.15 1.15 1.15 1.16 1.16 1.16 1.16 1.17 1.17 1.17 1.17 1.17 1.17
4.66 1.16 1.17 1.16 1.17 1.17 1.17 1.18 1.18 1.19 1.19 1.19 1.19 1.20 1.20 1.20 1.20 1.20 1.20
4.03 1.19 1.19 1.19 1.19 1.20 1.20 1.21 1.21 1.21 1.21 1.22 1.22 1.22 1.22 1.22 1.22 1.22 1.22
3.61 1.21 1.22 1.22 1.22 1.22 1.23 1.23 1.24 1.24 1.24 1.24 1.25 1.25 1.25 1.25 1.25 1.25 1.25
3.29 1.24 1.25 1.24 1.25 1.25 1.26 1.26 1.27 1.27 1.27 1.27 1.28 1.28 1.28 1.28 1.28 1.28 1.28
3.05 1.27 1.27 1.27 1.28 1.28 1.28 1.29 1.29 1.30 1.30 1.30 1.31 1.31 1.31 1.31 1.31 1.31 1.31
2.85 1.30 1.30 1.30 1.31 1.31 1.32 1.32 1.33 1.33 1.33 1.33 1.34 1.34 1.34 1.34 1.34 1.34 1.34
2.69 1.33 1.33 1.33 1.34 1.34 1.34 1.35 1.35 1.36 1.36 1.37 1.37 1.37 1.37 1.37 1.37 1.37 1.37
2.55 1.36 1.36 1.36 1.37 1.37 1.38 1.38 1.39 1.39 1.39 1.40 1.40 1.40 1.40 1.41 1.40 1.41 1.40
Overall 1.26 1.26 1.25 1.28 1.28 1.28 1.28 1.28 1.28 1.29 1.29 1.29 1.30 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 1.14 1.14 1.13 1.13 1.12 1.12 1.11 1.11 1.11 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10
5.70 1.16 1.16 1.16 1.16 1.15 1.15 1.14 1.13 1.13 1.13 1.12 1.12 1.13 1.13 1.13 1.13 1.12 1.12
4.66 1.19 1.19 1.18 1.18 1.18 1.17 1.17 1.16 1.16 1.15 1.15 1.15 1.15 1.15 1.15 1.15 1.15 1.15
4.03 1.22 1.22 1.21 1.21 1.20 1.20 1.19 1.19 1.18 1.18 1.18 1.17 1.18 1.18 1.18 1.18 1.18 1.17
3.61 1.25 1.25 1.24 1.24 1.23 1.23 1.22 1.22 1.21 1.21 1.21 1.20 1.20 1.20 1.21 1.21 1.20 1.20
3.29 1.28 1.28 1.27 1.27 1.26 1.25 1.25 1.24 1.24 1.23 1.23 1.23 1.23 1.23 1.23 1.23 1.23 1.23
3.05 1.31 1.31 1.30 1.30 1.29 1.28 1.28 1.27 1.27 1.26 1.26 1.26 1.26 1.26 1.26 1.26 1.26 1.26
2.85 1.34 1.34 1.33 1.33 1.32 1.32 1.31 1.30 1.30 1.29 1.29 1.29 1.29 1.29 1.29 1.29 1.29 1.28
2.69 1.37 1.37 1.36 1.36 1.35 1.34 1.34 1.33 1.33 1.32 1.32 1.32 1.32 1.32 1.32 1.32 1.32 1.31
2.55 1.41 1.40 1.39 1.39 1.38 1.38 1.37 1.36 1.36 1.36 1.35 1.35 1.35 1.35 1.35 1.35 1.35 1.34
Overall 1.30 1.29 1.30 1.30 1.28 1.26 1.27 1.26 1.26 1.25 1.25 1.25 1.24 1.25 1.26 1.25 1.24 1.24
Rotation 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180
dmax
8.06 1.10 1.10 1.10 1.09 1.09 1.09 1.08 1.08 1.07 1.06 1.04 1.04 1.03 1.03 1.03 1.04 1.04 1.04
5.70 1.12 1.11 1.12 1.11 1.11 1.11 1.10 1.10 1.09 1.07 1.06 1.05 1.05 1.05 1.05 1.05 1.06 1.06
4.66 1.15 1.14 1.14 1.14 1.13 1.13 1.13 1.12 1.11 1.10 1.09 1.08 1.07 1.07 1.07 1.07 1.08 1.08
4.03 1.17 1.17 1.17 1.16 1.16 1.16 1.15 1.14 1.13 1.12 1.11 1.10 1.09 1.09 1.09 1.09 1.10 1.11
3.61 1.19 1.19 1.19 1.19 1.19 1.18 1.17 1.17 1.16 1.14 1.14 1.12 1.11 1.11 1.11 1.12 1.12 1.13
3.29 1.23 1.22 1.22 1.22 1.21 1.21 1.20 1.19 1.18 1.17 1.16 1.15 1.14 1.13 1.14 1.14 1.15 1.15
3.05 1.25 1.25 1.24 1.24 1.24 1.23 1.23 1.22 1.21 1.20 1.18 1.17 1.16 1.16 1.16 1.16 1.17 1.17
2.85 1.28 1.28 1.27 1.27 1.26 1.26 1.25 1.24 1.23 1.22 1.21 1.20 1.19 1.18 1.18 1.19 1.19 1.20
2.69 1.31 1.30 1.30 1.30 1.29 1.29 1.28 1.27 1.26 1.25 1.23 1.22 1.21 1.21 1.21 1.21 1.21 1.22
2.55 1.34 1.33 1.33 1.33 1.32 1.32 1.31 1.30 1.29 1.27 1.26 1.24 1.24 1.23 1.23 1.23 1.24 1.24
Overall 1.25 1.24 1.23 1.23 1.23 1.22 1.21 1.21 1.20 1.19 1.17 1.16 1.15 1.15 1.15 1.16 1.16 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 -1.968 1.1443 1.0399 73813 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 3022.1 237.9 15936 49085 263.6 11.46 0.050 73757 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 19226 2987. 237.9 12.6 224. 18.2 65021 18123 710 -0.020 33598
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 19226 2987. 237.9 12.6 223.6 65021 18123 710 -0.020 33598 -59.8
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 73813 20204 718 99.5 99.5 3.7 98.3 98.3 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 1.83234 0.00000 0.02000 1.56461 0.00000 0.02000
TOTALS:
0 -272. 98436. 6112. 15936 -0.10 1.15 6667. 49085 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 9 10 0 8 8 9 0 0 0 0 0 0 0
460 0 0 0 0 7 8 9 9 17 115 13 9 7 6 6 0 0 0 0 0
614 0 0 0 8 7 7 11 15 16 34 14 13 12 8 7 6 0 0 0 0
768 0 0 9 7 8 10 12 12 17 21 13 9 14 12 9 6 6 0 0 0
921 0 10 8 8 10 12 13 12 13 15 11 13 11 12 11 7 7 12 0 0
1075 0 6 9 11 12 13 32 17 13 24 15 22 25 12 10 9 7 7 0 0
1228 0 8 11 13 13 16 16 13 11 19 18 20 19 16 10 10 8 7 0 0
1382 0 8 10 13 18 16 16 11 16 25 21 16 17 18 12 9 9 7 0 0
1536 7 7 11 13 13 16 16 17 17 21 19 18 17 15 13 13 11 7 11 0
1689 0 7 10 10 11 14 14 15 20 23 15 13 17 18 14 12 12 10 0 0
1843 0 7 7 10 11 14 14 24 20 19 11 14 15 14 11 11 8 8 0 0
1996 0 7 7 7 9 8 20 15 19 23 17 18 24 11 12 10 7 9 0 0
2150 0 6 7 5 6 7 11 13 15 33 16 17 15 10 10 8 7 4 0 0
2304 0 0 7 5 6 9 12 13 14 49 20 15 13 11 7 7 6 0 0 0
2457 0 0 0 7 6 7 11 12 14 21 23 12 10 8 6 7 0 0 0 0
2611 0 0 0 0 8 6 7 9 11 0 18 11 7 7 10 0 0 0 0 0
2764 0 0 0 0 0 5 7 8 8 0 8 8 6 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
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 -2 0 -1 1 3 -2 0 0 0 0 0 0
460 0 0 0 0 -1 -1 -2 -2 -7 -34 2 1 2 1 0 0 0 0 0 0
614 0 0 0 2 0 0 -1 -3 -5 -15 4 5 3 2 1 0 0 0 0 0
768 0 0 3 0 0 0 -1 -1 -6 -5 4 2 4 5 2 1 1 0 0 0
921 0 -7 0 0 0 -2 -3 -2 -2 -5 -1 0 0 4 3 1 1 2 0 0
1075 0 1 1 -1 -1 0 -10 -6 -4 0 -1 -7 -8 1 0 -1 1 0 0 0
1228 0 0 0 2 3 5 -1 -1 4 6 3 0 -1 2 0 0 0 -1 0 0
1382 0 -1 0 1 3 6 3 1 3 10 3 -1 3 3 1 -1 -1 1 0 0
1536 2 0 -2 -3 -1 2 0 -3 -2 0 -5 -5 -1 3 -1 -2 -2 0 1 0
1689 0 -1 -2 -2 -1 2 1 2 3 6 0 -1 3 6 2 1 -1 -1 0 0
1843 0 -1 -1 -1 -1 1 -1 3 6 6 2 -1 0 2 2 1 0 0 0 0
1996 0 0 0 -1 -2 0 -7 -3 3 0 -6 -6 -7 0 2 1 0 2 0 0
2150 0 -3 -1 0 -1 -1 0 3 2 -8 -8 -7 -3 1 1 1 1 0 0 0
2304 0 0 -1 0 0 2 4 4 4 -6 -9 -4 1 2 1 0 0 0 0 0
2457 0 0 0 0 -1 2 3 4 4 -11 -11 -3 0 1 0 -1 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 -3 0 1 0 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 71 0 62 117 54 1 0 0 0 0 0 0
460 0 0 0 0 68 250 212 173 104 1 89 188 200 249 65 0 0 0 0 0
614 0 0 0 124 394 342 230 187 111 8 103 191 227 329 380 120 0 0 0 0
768 0 0 93 437 416 352 244 200 134 25 111 199 233 343 411 460 88 0 0 0
921 0 6 432 481 433 364 225 215 140 46 116 220 238 354 435 485 437 3 0 0
1075 0 142 455 405 346 299 214 176 103 49 95 177 194 293 369 420 450 145 0 0
1228 0 372 531 510 447 370 250 206 131 74 130 195 222 360 435 490 541 403 0 0
1382 0 456 494 454 428 384 235 228 135 62 113 224 237 377 452 500 568 521 0 0
1536 14 993 927 859 782 666 437 419 202 41 206 411 456 694 817 891 972 1037 17 0
1689 0 422 463 424 388 329 222 174 100 57 136 205 209 336 378 416 444 428 0 0
1843 0 320 431 401 359 296 159 155 127 73 135 205 237 334 385 418 446 308 0 0
1996 0 114 334 293 237 165 130 167 104 45 101 176 208 282 317 353 374 123 0 0
2150 0 3 263 251 236 218 225 213 123 42 130 212 233 356 414 437 398 5 0 0
2304 0 0 50 246 248 280 228 202 109 26 123 198 234 351 419 432 94 0 0 0
2457 0 0 0 85 259 320 216 193 104 7 110 181 228 331 383 145 0 0 0 0
2611 0 0 0 0 60 255 207 181 90 0 94 179 207 266 79 0 0 0 0 0
2764 0 0 0 0 0 4 58 113 67 0 71 119 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: 19226 0.953 0.013
Data within expected delta 0.90: 12148 0.911 0.007
================================================
Normal probability analysis, by run & partiality
====== Run number: 1, fulls ======
Number Slope Intercept
All data: 15938 1.160 -0.094
Data within expected delta 0.90: 10070 1.089 -0.095
====== Run number: 1, summed partials ======
Number Slope Intercept
All data: 49090 1.032 0.033
Data within expected delta 0.90: 31018 0.940 0.028
====== Run number: 1, fulls against fulls only ======
Number Slope Intercept
All data: 3411 1.213 0.000
Data within expected delta 0.90: 2155 1.200 0.000
==========================================
Final assessment of SDcorrection multipliers
Run Fulls Partials
SdFac_used _corrected _fullsonly SdFac_used _corrected
1 1.8323 1.9963 2.1996 1.5646 1.4706
================================================================================
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 0.566
Rmeas (within I+/I-) 0.062 0.774
Rmeas (all I+ & I-) 0.059 0.764
Rpim (within I+/I-) 0.043 0.525
Rpim (all I+ & I-) 0.031 0.394
Fractional partial bias -0.020 -0.124
Total number of observations 73813 10980
Total number unique 20204 2970
Mean((I)/sd(I)) 18.2 1.9
Completeness 99.5 100.0
Multiplicity 3.7 3.7
Anomalous completeness 98.3 99.3
Anomalous multiplicity 1.8 1.8
DelAnom correlation between half-sets -0.280 -0.048
Mid-Slope of Anom Normal Probability 0.911
================================================================================
Scala: ** Normal termination **
Times: User: 15.5s System: 0.8s Elapsed: 0:18