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### CCP4 6.0: Scala version 6.0 : ##
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User: mpr Run date: 16/ 6/2006 Run time: 17:13:36
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_11_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 = 155073
* Missing value set to NaN in input mtz file
* Number of Batches = 200
* Column Labels :
H K L M/ISYM BATCH I SIGI IPR SIGIPR FRACTIONCALC XDET YDET ROT WIDTH LP MPART FLAG BGPKRATIOS
* Column Types :
H H H Y B J Q J Q R R R R R R I I R
* Associated datasets :
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
* Cell Dimensions : (obsolete - refer to dataset cell dimensions above)
45.2896 100.0178 71.9303 90.0000 104.4158 90.0000
* Resolution Range :
0.00010 0.14793 ( 100.000 - 2.600 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
177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192
193 194 195 196 197 198 199 200
===== 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 0.000 0.000 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 2.6000
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 22.22 on rotation
Scales:
Along rotation axis: 41 scales at intervals of 5.00
No variation of scale with detector coordinate
===========================================
Working array size = 54
Note that the number of ranges is one less than the number of scale factors
Initial scales for run 1
1.0000 0.9995 0.9239 0.9307 0.9760 0.9222 0.8850 0.8768 0.8717 0.8465
0.8540 0.9122 0.9113 0.8774 0.9422 0.9813 1.0187 0.9879 0.9338 0.9315
0.8851 0.9163 0.9144 0.8958 0.9626 1.0042 1.0171 0.9748 0.9805 1.0299
1.0231 1.0052 1.0061 1.0192 0.9781 1.0089 1.0093 0.9148 0.9031 0.9385
0.9686
===== Cycle 1 =====
Residual Sum( w Del**2) = 0.187E+06, restraint residual = 0.00 , total residual = 0.405E+06
Sum( w Del**2) / (m-n) = 4.092
2 eigenvalues filtered out, smallest = 0.115E-09, largest filtered = 0.350E-09 Damping factor = 0.000
45808 observations used from 11247 independent reflections
Whole reflections rejected (all observations):
7796 too weak
0 outliers
B-factors normalised on point 3 in run 1
Mean and maximum shift/sd : 8.325 24.148 (parameter 8 B1.8 )
FORMATTED UNKNOWN file opened on unit 1
Logical name: SCALES, Filename: SCALES
===== Cycle 2 =====
Residual Sum( w Del**2) = 0.918E+05, restraint residual = 0.00 , total residual = 0.300E+06
Sum( w Del**2) / (m-n) = 2.105
2 eigenvalues filtered out, smallest = -0.184E-10, largest filtered = 0.384E-09 Damping factor = 0.000
43650 observations used from 10759 independent reflections
Whole reflections rejected (all observations):
7796 too weak
488 outliers
37 Emax limit
B-factors normalised on point 3 in run 1
Mean and maximum shift/sd : 1.077 2.956 (parameter 6 B1.6 )
===== Cycle 3 =====
Residual Sum( w Del**2) = 0.918E+05, restraint residual = 0.00 , total residual = 0.300E+06
Sum( w Del**2) / (m-n) = 2.104
2 eigenvalues filtered out, smallest = -0.190E-09, largest filtered = 0.467E-09 Damping factor = 0.000
43654 observations used from 10759 independent reflections
Whole reflections rejected (all observations):
7796 too weak
488 outliers
34 Emax limit
B-factors normalised on point 3 in run 1
Mean and maximum shift/sd : 0.270 0.707 (parameter 23 K1.13.1 )
===== Cycle 4 =====
Residual Sum( w Del**2) = 0.917E+05, restraint residual = 0.00 , total residual = 0.300E+06
Sum( w Del**2) / (m-n) = 2.104
2 eigenvalues filtered out, smallest = -0.444E-09, largest filtered = -0.799E-11 Damping factor = 0.000
43654 observations used from 10758 independent reflections
Whole reflections rejected (all observations):
7796 too weak
489 outliers
31 Emax limit
B-factors normalised on point 3 in run 1
Mean and maximum shift/sd : 0.079 0.360 (parameter 8 B1.8 )
===== Cycle 5 =====
Residual Sum( w Del**2) = 0.918E+05, restraint residual = 0.00 , total residual = 0.300E+06
Sum( w Del**2) / (m-n) = 2.104
2 eigenvalues filtered out, smallest = -0.384E-09, largest filtered = 0.250E-10 Damping factor = 0.000
43663 observations used from 10759 independent reflections
Whole reflections rejected (all observations):
7796 too weak
488 outliers
27 Emax limit
B-factors normalised on point 3 in run 1
Mean and maximum shift/sd : 0.023 0.073 (parameter 36 K1.26.1 )
=== Shifts for cycle 5
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: -1.888 -0.258 0.324 -2.141 -2.465 -2.553 -3.008 -2.982 -2.290 -0.863
Shift : 0.004 0.001 0.000 0.003 0.000 -0.002 0.003 0.000 0.001 0.003
New value: -1.884 -0.257 0.324 -2.138 -2.464 -2.554 -3.005 -2.982 -2.289 -0.860
Error : 0.119 0.103 0.102 0.107 0.100 0.092 0.101 0.086 0.096 0.115
Number : 5678 10193 11045 10937 11556 12651 13264 12781 10953 5823
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 1.091 0.990 1.025 0.979 0.991 0.960 0.972 0.978 0.985
Shift : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
New value: 1.000 1.090 0.990 1.025 0.979 0.991 0.960 0.971 0.977 0.985
Error : 0.008 0.009 0.007 0.007 0.007 0.007 0.006 0.007 0.007 0.007
Number : 1753 2824 3676 3687 3644 3588 3558 3564 3537 3527
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: 1.029 0.997 1.020 1.002 1.001 0.986 0.982 0.982 0.997 1.031
Shift : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
New value: 1.029 0.997 1.020 1.002 1.001 0.986 0.982 0.982 0.996 1.031
Error : 0.008 0.007 0.008 0.007 0.007 0.007 0.007 0.007 0.007 0.007
Number : 3474 3458 3448 3426 3440 3444 3468 3537 3616 3721
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: 1.051 1.052 1.148 1.070 1.131 1.105 1.079 1.127 1.121 1.136
Shift : 0.000 0.000 0.000 0.000 0.000 -0.001 0.000 0.000 0.000 0.000
New value: 1.050 1.052 1.147 1.070 1.131 1.104 1.079 1.127 1.121 1.136
Error : 0.007 0.007 0.008 0.007 0.008 0.008 0.007 0.008 0.008 0.008
Number : 3835 3964 4079 4219 4338 4256 4341 4391 4214 4246
Parameter: K1.31.1 K1.32.1 K1.33.1 K1.34.1 K1.35.1 K1.36.1 K1.37.1 K1.38.1 K1.39.1 K1.40.1
Old value: 1.103 1.080 1.102 1.060 1.066 1.022 1.025 0.981 1.021 0.942
Shift : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
New value: 1.103 1.080 1.102 1.060 1.066 1.021 1.025 0.981 1.021 0.942
Error : 0.007 0.007 0.007 0.007 0.007 0.007 0.007 0.007 0.007 0.007
Number : 4152 4123 3991 3976 3866 3866 3791 3756 3699 2849
Parameter: K1.41.1
Old value: 0.998
Shift : 0.000
New value: 0.998
Error : 0.007
Number : 1781
Final scale factors
************************************************************************************************************************
Final scale factors:
====================
============ Run 1 =============
Relative B-factors:
1 2 3 4 5 6 7 8 9 10
B-smooth: -1.7 -0.4 0.0 -1.9 -2.4 -2.6 -3.0 -2.9 -2.2 -1.0
B-factor: -1.9 -0.3 0.3 -2.1 -2.5 -2.6 -3.0 -3.0 -2.3 -0.9
sd: 0.1 0.1 0.1 0.1 0.1 0.1 0.1 0.1 0.1 0.1
Position: 0.0 22.2 44.4 66.7 88.9 111.1 133.3 155.6 177.8 200.0
Scales -- smoothed, individual, (sd):
1 2 3 4 5 6 7 8
1.023 1.048 1.017 1.007 0.991 0.982 0.969 0.970
1.000 1.090 0.990 1.025 0.979 0.991 0.960 0.971
(0.008) (0.009) (0.007) (0.007) (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
0.978 0.992 1.012 1.008 1.011 1.006 0.998 0.988
0.977 0.985 1.029 0.997 1.020 1.002 1.001 0.986
(0.007) (0.007) (0.008) (0.007) (0.008) (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
0.983 0.985 1.000 1.027 1.046 1.070 1.109 1.098
0.982 0.982 0.996 1.031 1.050 1.052 1.147 1.070
(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
1.112 1.105 1.094 1.115 1.125 1.126 1.105 1.090
1.131 1.104 1.079 1.127 1.121 1.136 1.103 1.080
(0.008) (0.008) (0.007) (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 38 39 40
1.088 1.070 1.055 1.031 1.015 0.998 0.995 0.969
1.102 1.060 1.066 1.021 1.025 0.981 1.021 0.942
(0.007) (0.007) (0.007) (0.007) (0.007) (0.007) (0.007) (0.007)
Rotation 160.00 165.00 170.00 175.00 180.00 185.00 190.00 195.00
41
0.982
0.998
(0.007)
Rotation 200.00
================================================================================
================================================================================
================================================================================
------ 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 = 5469.
Outliers with two observations will be kept
===========================
Normal probability analysis
====== Run number: 1, Fulls ======
Number Slope Intercept
All data: 16908 2.012 -0.200
Data within expected delta 0.90: 10684 1.870 -0.198
====== Run number: 1, Partials ======
Number Slope Intercept
All data: 72122 1.740 0.006
Data within expected delta 0.90: 45572 1.568 0.008
Update of SDcorrection parameters:
Fulls Partials
initial values: 1.0000 0.0000 0.0200 1.0000 0.0000 0.0200
changed to: 1.8696 1.5685
==========================================
================================================
Normal probability analysis of anomalous differences
====== Anomalous differences ======
Number Slope Intercept
All data: 18319 0.860 -0.001
Data within expected delta 0.90: 11575 0.817 -0.004
Outlier rejection limits limits for I+ v I- have been adjusted by a factor 3.700 * 0.817 (AnomProbSlope)
==== For all observations including I+ & I- ====
Reflections measured 3 or more times: 11.022 maximum deviation from weighted mean of all other observations
Reflections measured twice: 11.022 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 5.188 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -5 1 21 127 5.126 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -5 1 21 126 5.124 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -5 1 21 102 5.152 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -5 3 20 105 4.601 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -5 3 20 125 4.828 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -5 3 20 123 4.851 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -5 3 20 98 4.863 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -4 1 21 110 5.994 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -4 1 21 133 5.914 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -4 1 21 133 5.911 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -4 1 21 108 5.904 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -4 3 22 112 5.923 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -4 3 22 134 5.915 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -4 3 22 135 5.923 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -4 3 22 107 5.780 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -4 5 22 113 4.619 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -4 5 22 135 4.652 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -4 5 22 135 4.677 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -4 5 22 104 4.671 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -3 1 22 116 6.348 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -3 1 22 141 6.306 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -3 1 22 141 6.431 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -3 1 22 115 6.105 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -3 1 23 116 5.021 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -3 1 23 142 5.059 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -3 1 23 142 5.032 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -3 1 23 115 5.035 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -3 3 22 117 5.928 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -3 3 22 140 5.828 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -3 3 22 142 6.045 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -3 3 22 114 6.070 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -3 4 23 118 4.978 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -3 4 23 141 4.900 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -3 4 23 144 4.957 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -3 4 23 113 5.067 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -2 1 22 122 5.625 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -2 1 22 147 5.629 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -2 1 22 148 5.761 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -2 1 22 121 5.754 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -2 1 23 122 5.645 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -2 1 23 148 5.847 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -2 1 23 149 5.854 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -2 1 23 121 5.831 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -2 3 23 123 5.157 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -2 3 23 147 5.114 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -2 3 23 150 5.046 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -2 3 23 120 5.162 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -2 4 23 123 5.226 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -2 4 23 147 5.216 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -2 4 23 151 5.361 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -2 4 23 120 5.362 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -1 3 23 128 5.406 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -1 3 23 152 5.349 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -1 3 23 156 5.353 acentric
Observation rejected by Emax test: h,k,l, Batch, E: -1 3 23 127 5.361 acentric
Observation rejected by Emax test: h,k,l, Batch, E: 10 10 16 191 4.306 acentric
WRITTEN OUTPUT MTZ FILE
Logical Name: HKLOUT Filename: /tmp/junk_mpr78_p21_11_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 = 19071
* 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 0.14793 ( 100.018 - 2.600 A )
* Sort Order :
1 2 3 4 5
* Space group = 'P21' (number 4)
Number of observations read : 155073
Number of unique reflections read : 19195
Number of observations output : 19071
Number of outliers rejected : 4
Number of observations rejected on Emax limit : 57
Number of observations outside resolution limits : 0
Number of outliers rejected between I+ & I- : 3
(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 209 0 14.070 1.130
Negative < 5sigma 36 0
BG gradient too large 46 0 0.080 0.029
Profile-fitted overloads 300 0
Spots on edge 6375 0
Statistics below are accumulated from:- 19023 unique reflections, 77327 observations
(of which 18662 are fully recorded, 58665 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
5 partial sets with too many parts
1755 partial sets with total fraction too small
73 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
8.22 1.04 1.04 1.05 1.05 1.06 1.05 1.05 1.04 1.03 1.03 1.02 1.02 1.01 1.01 1.01 1.01 1.01 1.00
5.81 1.05 1.05 1.06 1.06 1.07 1.06 1.06 1.05 1.04 1.03 1.03 1.02 1.02 1.02 1.02 1.02 1.01 1.01
4.75 1.06 1.06 1.07 1.07 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
4.11 1.07 1.08 1.08 1.09 1.09 1.09 1.08 1.07 1.06 1.05 1.04 1.04 1.04 1.03 1.03 1.03 1.02 1.02
3.68 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 1.04 1.03 1.03 1.02
3.36 1.10 1.10 1.11 1.11 1.11 1.11 1.10 1.09 1.08 1.07 1.06 1.05 1.05 1.05 1.04 1.04 1.03 1.03
3.11 1.11 1.12 1.12 1.13 1.13 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
2.91 1.13 1.13 1.14 1.14 1.14 1.13 1.13 1.11 1.10 1.09 1.08 1.07 1.07 1.06 1.06 1.05 1.04 1.03
2.74 1.14 1.15 1.15 1.15 1.15 1.15 1.14 1.12 1.11 1.10 1.09 1.08 1.07 1.07 1.06 1.06 1.05 1.04
2.60 1.16 1.16 1.16 1.17 1.16 1.16 1.15 1.13 1.12 1.11 1.10 1.09 1.08 1.07 1.07 1.06 1.06 1.04
Overall 1.11 1.11 1.12 1.12 1.12 1.12 1.11 1.10 1.08 1.08 1.07 1.06 1.05 1.05 1.05 1.04 1.04 1.03
Rotation 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36
dmax
8.22 1.00 0.99 0.99 0.99 0.99 0.99 0.98 0.98 0.98 0.98 0.97 0.97 0.97 0.97 0.97 0.97 0.97 0.97
5.81 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
4.75 1.01 1.00 1.00 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
4.11 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
3.68 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
3.36 1.02 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
3.11 1.02 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
2.91 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 0.97
2.74 1.03 1.02 1.02 1.01 1.01 1.00 1.00 1.00 0.99 0.98 0.98 0.97 0.97 0.97 0.97 0.97 0.97 0.97
2.60 1.04 1.03 1.02 1.02 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 0.96
Overall 1.02 1.01 1.01 1.01 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
Rotation 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54
dmax
8.22 0.97 0.97 0.97 0.98 0.98 0.98 0.98 0.99 0.99 0.99 1.00 1.00 1.01 1.01 1.01 1.01 1.01 1.01
5.81 0.97 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 1.02 1.02 1.02 1.02
4.75 0.97 0.97 0.97 0.97 0.98 0.98 0.98 0.99 0.99 1.00 1.00 1.01 1.01 1.02 1.02 1.02 1.02 1.02
4.11 0.97 0.97 0.97 0.97 0.98 0.98 0.98 0.99 0.99 1.00 1.00 1.01 1.01 1.02 1.02 1.03 1.03 1.03
3.68 0.97 0.97 0.97 0.97 0.98 0.98 0.98 0.99 0.99 1.00 1.00 1.01 1.02 1.02 1.03 1.03 1.03 1.03
3.36 0.97 0.97 0.97 0.97 0.98 0.98 0.98 0.99 0.99 1.00 1.00 1.01 1.02 1.02 1.03 1.03 1.04 1.04
3.11 0.97 0.97 0.97 0.97 0.97 0.98 0.98 0.99 0.99 1.00 1.00 1.01 1.02 1.03 1.03 1.04 1.04 1.04
2.91 0.97 0.97 0.97 0.97 0.97 0.98 0.98 0.99 0.99 1.00 1.00 1.01 1.02 1.03 1.03 1.04 1.04 1.05
2.74 0.97 0.97 0.97 0.97 0.97 0.98 0.98 0.98 0.99 1.00 1.01 1.01 1.02 1.03 1.04 1.04 1.05 1.05
2.60 0.96 0.96 0.96 0.97 0.97 0.98 0.98 0.98 0.99 1.00 1.01 1.01 1.02 1.03 1.04 1.05 1.05 1.06
Overall 0.97 0.97 0.97 0.97 0.97 0.98 0.98 0.99 0.99 1.00 1.00 1.01 1.02 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
8.22 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 1.01 1.01 1.01 1.01
5.81 1.02 1.02 1.02 1.02 1.02 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.02 1.02 1.02 1.02 1.02 1.02
4.75 1.02 1.02 1.03 1.03 1.03 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04 1.04
4.11 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 1.05 1.05 1.05 1.05 1.05
3.68 1.04 1.04 1.04 1.05 1.05 1.06 1.06 1.06 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07
3.36 1.04 1.05 1.05 1.06 1.06 1.07 1.07 1.07 1.08 1.08 1.08 1.08 1.09 1.08 1.08 1.08 1.09 1.09
3.11 1.05 1.05 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 1.10
2.91 1.05 1.06 1.07 1.07 1.08 1.09 1.09 1.10 1.11 1.11 1.11 1.11 1.11 1.12 1.12 1.12 1.12 1.12
2.74 1.06 1.07 1.07 1.08 1.09 1.10 1.11 1.11 1.12 1.12 1.12 1.13 1.13 1.13 1.13 1.14 1.14 1.14
2.60 1.07 1.07 1.08 1.09 1.10 1.11 1.12 1.12 1.13 1.14 1.14 1.14 1.15 1.15 1.15 1.15 1.15 1.16
Overall 1.05 1.05 1.05 1.06 1.07 1.07 1.08 1.08 1.09 1.09 1.09 1.10 1.09 1.10 1.09 1.10 1.10 1.09
Rotation 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90
dmax
8.22 1.00 1.00 1.00 1.00 1.00 0.99 0.99 0.99 0.99 0.99 0.99 1.00 0.99 1.00 1.00 1.00 1.01 1.01
5.81 1.02 1.02 1.01 1.01 1.01 1.01 1.01 1.01 1.01 1.01 1.01 1.01 1.01 1.01 1.02 1.02 1.02 1.03
4.75 1.04 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.03 1.04 1.04 1.04
4.11 1.05 1.05 1.05 1.05 1.05 1.04 1.04 1.04 1.05 1.04 1.04 1.05 1.05 1.05 1.05 1.06 1.06 1.06
3.68 1.07 1.07 1.07 1.07 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.07 1.07 1.07 1.07 1.07 1.08 1.08
3.36 1.09 1.09 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 1.09 1.10 1.10
3.11 1.11 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 1.12
2.91 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 1.14 1.14
2.74 1.14 1.14 1.14 1.14 1.14 1.14 1.14 1.14 1.14 1.14 1.14 1.14 1.14 1.15 1.15 1.15 1.16 1.16
2.60 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 1.18 1.18 1.19
Overall 1.10 1.10 1.09 1.10 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.10 1.10 1.11 1.11 1.11
Rotation 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108
dmax
8.22 1.01 1.02 1.03 1.03 1.04 1.04 1.05 1.05 1.05 1.06 1.06 1.06 1.07 1.07 1.08 1.09 1.10 1.11
5.81 1.03 1.04 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 1.10 1.12 1.12
4.75 1.05 1.05 1.06 1.07 1.07 1.08 1.08 1.09 1.09 1.10 1.10 1.10 1.10 1.11 1.12 1.13 1.14 1.15
4.11 1.07 1.07 1.08 1.09 1.09 1.10 1.10 1.11 1.11 1.11 1.12 1.12 1.12 1.13 1.14 1.15 1.16 1.17
3.68 1.09 1.09 1.10 1.11 1.11 1.12 1.12 1.13 1.13 1.14 1.14 1.14 1.15 1.15 1.16 1.17 1.18 1.19
3.36 1.11 1.11 1.12 1.13 1.13 1.14 1.14 1.15 1.16 1.16 1.16 1.16 1.17 1.17 1.18 1.19 1.20 1.21
3.11 1.13 1.13 1.14 1.15 1.16 1.16 1.17 1.17 1.17 1.18 1.18 1.19 1.19 1.20 1.21 1.21 1.22 1.23
2.91 1.15 1.16 1.16 1.17 1.18 1.18 1.19 1.19 1.20 1.20 1.20 1.21 1.22 1.22 1.23 1.23 1.25 1.26
2.74 1.17 1.18 1.18 1.19 1.20 1.21 1.21 1.21 1.22 1.22 1.23 1.23 1.24 1.24 1.25 1.26 1.27 1.28
2.60 1.19 1.20 1.20 1.21 1.22 1.23 1.23 1.24 1.24 1.25 1.25 1.25 1.26 1.26 1.27 1.28 1.30 1.31
Overall 1.12 1.13 1.13 1.14 1.14 1.15 1.16 1.16 1.17 1.17 1.17 1.18 1.18 1.19 1.20 1.20 1.21 1.23
Rotation 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126
dmax
8.22 1.11 1.12 1.12 1.12 1.12 1.12 1.11 1.11 1.11 1.12 1.12 1.12 1.13 1.13 1.13 1.13 1.12 1.12
5.81 1.13 1.14 1.14 1.14 1.14 1.13 1.13 1.13 1.13 1.14 1.14 1.15 1.15 1.15 1.15 1.14 1.14 1.14
4.75 1.16 1.16 1.16 1.16 1.16 1.16 1.16 1.15 1.16 1.16 1.17 1.17 1.17 1.17 1.17 1.17 1.17 1.16
4.11 1.18 1.18 1.19 1.19 1.18 1.18 1.17 1.17 1.18 1.18 1.19 1.19 1.19 1.19 1.20 1.19 1.19 1.19
3.68 1.20 1.21 1.21 1.21 1.21 1.20 1.20 1.20 1.20 1.21 1.21 1.21 1.22 1.22 1.22 1.22 1.22 1.21
3.36 1.22 1.23 1.23 1.23 1.23 1.23 1.22 1.22 1.23 1.23 1.23 1.24 1.24 1.25 1.25 1.24 1.24 1.24
3.11 1.25 1.25 1.26 1.26 1.25 1.25 1.25 1.25 1.25 1.25 1.26 1.27 1.27 1.27 1.27 1.27 1.27 1.26
2.91 1.27 1.28 1.28 1.28 1.28 1.27 1.27 1.27 1.28 1.28 1.29 1.29 1.30 1.30 1.30 1.30 1.29 1.29
2.74 1.29 1.30 1.31 1.31 1.30 1.30 1.30 1.30 1.30 1.31 1.31 1.32 1.32 1.33 1.32 1.32 1.32 1.32
2.60 1.32 1.33 1.33 1.33 1.33 1.33 1.32 1.32 1.33 1.33 1.34 1.34 1.35 1.35 1.35 1.35 1.35 1.34
Overall 1.23 1.24 1.25 1.25 1.24 1.24 1.24 1.24 1.24 1.24 1.26 1.25 1.25 1.26 1.27 1.26 1.26 1.25
Rotation 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144
dmax
8.22 1.11 1.11 1.11 1.11 1.11 1.11 1.12 1.13 1.13 1.13 1.13 1.14 1.14 1.14 1.14 1.14 1.14 1.15
5.81 1.13 1.13 1.14 1.13 1.13 1.14 1.14 1.14 1.15 1.16 1.16 1.16 1.16 1.16 1.16 1.16 1.16 1.16
4.75 1.16 1.16 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
4.11 1.18 1.18 1.18 1.18 1.18 1.19 1.19 1.20 1.20 1.21 1.21 1.21 1.21 1.21 1.22 1.22 1.22 1.22
3.68 1.21 1.21 1.21 1.21 1.21 1.21 1.22 1.22 1.23 1.24 1.24 1.24 1.24 1.24 1.24 1.25 1.25 1.25
3.36 1.24 1.23 1.23 1.23 1.23 1.24 1.25 1.25 1.25 1.26 1.27 1.27 1.27 1.27 1.27 1.27 1.27 1.27
3.11 1.26 1.26 1.26 1.26 1.26 1.27 1.27 1.28 1.28 1.29 1.29 1.30 1.30 1.30 1.30 1.30 1.31 1.30
2.91 1.29 1.29 1.29 1.28 1.29 1.30 1.30 1.31 1.31 1.32 1.32 1.32 1.33 1.33 1.33 1.33 1.33 1.33
2.74 1.32 1.31 1.31 1.32 1.32 1.32 1.33 1.34 1.34 1.35 1.35 1.35 1.36 1.36 1.36 1.36 1.36 1.36
2.60 1.34 1.34 1.34 1.34 1.34 1.35 1.36 1.37 1.37 1.38 1.38 1.38 1.39 1.39 1.39 1.39 1.39 1.39
Overall 1.25 1.25 1.23 1.26 1.26 1.27 1.26 1.27 1.27 1.28 1.28 1.28 1.29 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
8.22 1.14 1.14 1.14 1.13 1.13 1.12 1.12 1.11 1.11 1.11 1.10 1.11 1.10 1.11 1.10 1.10 1.10 1.10
5.81 1.16 1.16 1.16 1.16 1.15 1.15 1.14 1.13 1.13 1.13 1.12 1.12 1.12 1.13 1.13 1.13 1.12 1.12
4.75 1.19 1.19 1.18 1.18 1.17 1.17 1.17 1.16 1.16 1.15 1.15 1.15 1.15 1.15 1.15 1.15 1.14 1.14
4.11 1.22 1.22 1.21 1.21 1.20 1.20 1.19 1.19 1.18 1.18 1.18 1.17 1.17 1.18 1.17 1.17 1.17 1.17
3.68 1.24 1.24 1.24 1.23 1.23 1.23 1.22 1.21 1.21 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.19 1.19
3.36 1.27 1.27 1.27 1.26 1.26 1.25 1.24 1.24 1.24 1.23 1.23 1.23 1.23 1.23 1.22 1.22 1.22 1.21
3.11 1.30 1.30 1.30 1.29 1.29 1.28 1.27 1.26 1.26 1.26 1.25 1.25 1.25 1.25 1.25 1.25 1.24 1.24
2.91 1.33 1.33 1.33 1.32 1.31 1.31 1.30 1.29 1.29 1.29 1.28 1.28 1.28 1.28 1.28 1.28 1.27 1.26
2.74 1.36 1.36 1.35 1.35 1.34 1.34 1.33 1.32 1.32 1.31 1.31 1.31 1.31 1.31 1.30 1.30 1.30 1.29
2.60 1.39 1.39 1.38 1.38 1.37 1.37 1.36 1.35 1.35 1.34 1.34 1.34 1.34 1.33 1.33 1.33 1.32 1.32
Overall 1.29 1.29 1.29 1.29 1.27 1.25 1.26 1.26 1.25 1.24 1.25 1.25 1.24 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
8.22 1.10 1.09 1.09 1.08 1.08 1.08 1.07 1.07 1.07 1.06 1.05 1.05 1.04 1.04 1.04 1.04 1.03 1.03
5.81 1.11 1.11 1.10 1.10 1.10 1.10 1.09 1.09 1.08 1.08 1.07 1.06 1.06 1.06 1.05 1.05 1.04 1.04
4.75 1.14 1.13 1.13 1.12 1.12 1.12 1.11 1.11 1.10 1.10 1.09 1.08 1.08 1.08 1.07 1.07 1.06 1.06
4.11 1.16 1.15 1.15 1.14 1.14 1.14 1.13 1.13 1.12 1.12 1.11 1.11 1.10 1.09 1.09 1.08 1.08 1.08
3.68 1.18 1.18 1.17 1.17 1.16 1.16 1.16 1.15 1.15 1.14 1.13 1.12 1.12 1.11 1.11 1.10 1.10 1.09
3.36 1.21 1.20 1.19 1.19 1.19 1.18 1.18 1.17 1.17 1.16 1.15 1.15 1.14 1.13 1.12 1.12 1.12 1.11
3.11 1.23 1.23 1.22 1.21 1.21 1.21 1.20 1.19 1.19 1.18 1.17 1.16 1.16 1.15 1.14 1.14 1.13 1.13
2.91 1.26 1.25 1.25 1.24 1.23 1.23 1.22 1.22 1.21 1.20 1.19 1.18 1.18 1.17 1.16 1.16 1.15 1.14
2.74 1.28 1.28 1.27 1.27 1.26 1.25 1.24 1.24 1.24 1.23 1.22 1.21 1.20 1.19 1.18 1.18 1.17 1.16
2.60 1.31 1.30 1.30 1.29 1.28 1.28 1.27 1.26 1.26 1.25 1.24 1.23 1.22 1.21 1.20 1.20 1.19 1.18
Overall 1.23 1.22 1.21 1.21 1.20 1.20 1.19 1.19 1.18 1.17 1.16 1.15 1.15 1.14 1.14 1.13 1.13 1.12
Rotation 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198
dmax
8.22 1.02 1.02 1.01 1.01 1.01 1.01 1.01 1.00 1.01 1.00 1.00 1.00 0.99 0.98 0.98 0.98 0.97 0.98
5.81 1.03 1.03 1.03 1.02 1.02 1.02 1.02 1.02 1.02 1.01 1.01 1.00 1.00 0.99 0.98 0.98 0.98 0.98
4.75 1.05 1.05 1.04 1.04 1.03 1.03 1.03 1.03 1.03 1.02 1.02 1.01 1.01 1.00 0.99 0.99 0.99 0.99
4.11 1.07 1.06 1.06 1.05 1.05 1.05 1.04 1.04 1.04 1.04 1.03 1.02 1.02 1.01 1.00 1.00 1.00 1.00
3.68 1.09 1.08 1.07 1.07 1.06 1.06 1.06 1.06 1.05 1.05 1.04 1.03 1.03 1.02 1.01 1.01 1.01 1.01
3.36 1.10 1.10 1.09 1.08 1.08 1.07 1.07 1.07 1.06 1.06 1.05 1.05 1.04 1.03 1.02 1.02 1.02 1.02
3.11 1.12 1.11 1.11 1.10 1.09 1.09 1.08 1.08 1.08 1.07 1.07 1.06 1.05 1.04 1.03 1.03 1.02 1.03
2.91 1.14 1.13 1.12 1.11 1.11 1.10 1.10 1.09 1.09 1.08 1.08 1.07 1.06 1.05 1.04 1.04 1.03 1.03
2.74 1.16 1.15 1.14 1.13 1.12 1.12 1.11 1.11 1.10 1.10 1.09 1.08 1.07 1.06 1.05 1.05 1.04 1.04
2.60 1.17 1.17 1.16 1.14 1.14 1.13 1.13 1.12 1.12 1.11 1.10 1.09 1.08 1.07 1.06 1.05 1.05 1.05
Overall 1.11 1.11 1.10 1.09 1.08 1.08 1.08 1.07 1.07 1.07 1.06 1.05 1.04 1.03 1.03 1.02 1.02 1.02
Rotation 199 200
dmax
8.22 0.98 0.98
5.81 0.99 0.99
4.75 1.00 1.00
4.11 1.00 1.01
3.68 1.01 1.01
3.36 1.02 1.02
3.11 1.03 1.03
2.91 1.04 1.04
2.74 1.04 1.05
2.60 1.05 1.05
Overall 1.02 1.03
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 -1.864 1.1291 1.0348 77375 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 3183.6 240.7 16906 55180 264.6 12.03 0.049 77327 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: 0.044 0.043 0.044 0.025 18311 3127. 240.7 13.0 227. 20.2 72086 17265 682 -0.022 36645
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 0.044 0.043 0.025 18311 3127. 240.7 13.0 227.2 72086 17265 682 -0.022 36645 -67.9
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
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%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 77375 19071 692 99.5 99.5 4.1 99.2 99.2 2.1 0.060 0.056 0.044 0.040 0.028 0.064 0.063
Nmeas Nref Ncent %poss C%poss Mlplct AnoCmp AnoFrc AnoMlt Rmeas Rmeas0 (Rsym) Rpim RpimO PCV PCV0
Correlation coefficients for anomalous differences & Imean between random subsets within dataset
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The RMS Correlation Ratio (RCR) is calculated from a scatter plot of pairs of DeltaI(anom) from the two subsets
by comparing the RMS value projected on the line with slope = 1 ("correlation") with the RMS value perpendicular
to this ("error"). This ratio will be > 1 if there is an anomalous signal
Axial reflections
Analysis of standard deviations
ANALYSIS OF STANDARD DEVIATIONS
===============================
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 1.86962 0.00000 0.02000 1.56846 0.00000 0.02000
TOTALS:
0 -269. 98743. 6221. 16906 -0.12 1.15 6807. 55180 0.04 1.02
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 4 10 10 0 8 7 11 0 0 0 0 0 0 0
460 0 0 0 0 3 7 8 10 17 83 15 9 6 6 8 0 0 0 0 0
614 0 0 0 11 7 8 10 14 17 20 14 12 11 8 7 6 0 0 0 0
768 0 0 8 7 9 10 13 13 17 25 13 9 13 13 9 7 8 0 0 0
921 0 0 8 8 11 12 11 13 13 14 12 13 11 12 11 7 7 0 0 0
1075 0 5 8 11 11 12 28 16 10 21 13 19 23 12 10 9 7 8 0 0
1228 0 8 10 12 12 17 15 12 11 17 16 17 18 15 10 10 7 8 0 0
1382 0 8 11 16 17 18 15 12 12 21 15 16 15 17 11 10 9 8 0 0
1536 0 7 10 13 12 15 15 18 16 17 17 16 14 13 12 12 11 7 0 0
1689 0 8 9 10 11 14 14 20 22 17 14 14 15 17 14 13 11 10 0 0
1843 0 7 7 9 9 14 18 19 17 22 12 13 15 15 12 12 8 8 0 0
1996 0 9 7 8 10 10 23 15 15 30 17 16 21 10 12 10 8 9 0 0
2150 0 0 7 7 7 8 9 12 15 32 16 16 14 11 11 8 7 0 0 0
2304 0 0 9 6 7 9 9 11 12 31 19 14 13 12 7 7 5 0 0 0
2457 0 0 0 6 7 7 8 12 13 18 21 11 10 8 6 8 0 0 0 0
2611 0 0 0 0 9 6 6 8 10 0 18 9 7 7 4 0 0 0 0 0
2764 0 0 0 0 0 0 9 8 8 0 8 9 5 0 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 0 -1 0 -2 0 0 1 2 0 0 0 0 0 0 0
460 0 0 0 0 0 0 -1 -1 -5 -29 3 2 1 1 -1 0 0 0 0 0
614 0 0 0 1 0 1 -1 -2 -6 -9 4 5 3 2 1 1 0 0 0 0
768 0 0 3 0 0 0 0 1 -6 -4 4 2 4 5 2 1 1 0 0 0
921 0 0 0 0 0 -2 -3 -2 -1 -5 0 0 1 4 3 1 1 0 0 0
1075 0 0 1 -1 -1 0 -9 -5 -2 1 0 -6 -7 1 0 0 0 1 0 0
1228 0 0 0 1 2 6 -1 -1 3 5 3 0 -1 1 0 0 0 -1 0 0
1382 0 -1 -1 0 3 6 3 2 4 7 2 -1 2 3 1 -2 -2 0 0 0
1536 0 0 -2 -3 0 2 0 -3 0 -1 -4 -5 -1 2 -2 -3 -2 0 0 0
1689 0 0 -2 -2 0 2 1 3 3 4 -1 -2 3 5 1 0 -1 -1 0 0
1843 0 -1 -1 0 0 2 -2 3 6 5 1 -2 0 3 1 1 0 0 0 0
1996 0 -1 0 0 -1 -1 -8 -2 3 0 -6 -6 -6 1 2 1 -1 1 0 0
2150 0 0 0 1 1 0 -2 1 3 -6 -8 -7 -2 2 2 1 1 0 0 0
2304 0 0 -1 1 1 2 2 2 3 -5 -8 -3 2 3 1 0 2 0 0 0
2457 0 0 0 -1 0 2 2 3 3 -9 -10 -2 1 1 0 -1 0 0 0 0
2611 0 0 0 0 0 0 0 0 2 0 -5 0 0 0 -1 0 0 0 0 0
2764 0 0 0 0 0 0 0 0 -1 0 -1 -1 1 0 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 0 17 86 64 0 51 90 18 0 0 0 0 0 0 0
460 0 0 0 0 19 208 231 200 117 1 104 203 219 204 22 0 0 0 0 0
614 0 0 0 51 381 379 253 210 126 7 114 220 250 370 366 61 0 0 0 0
768 0 0 33 431 462 387 267 225 148 29 127 221 262 379 463 445 27 0 0 0
921 0 0 346 535 478 399 253 241 151 52 125 246 260 398 479 543 357 0 0 0
1075 0 52 507 461 383 331 240 193 116 54 113 194 218 333 417 459 492 62 0 0
1228 0 291 599 571 493 410 276 230 151 83 138 214 247 399 490 552 611 312 0 0
1382 0 420 560 522 476 421 267 249 153 68 118 240 277 425 511 559 631 459 0 0
1536 0 956 1068 985 889 744 517 467 236 45 242 458 525 784 926 1020 1109 983 0 0
1689 0 397 555 516 475 410 280 225 134 67 148 246 266 409 451 477 517 387 0 0
1843 0 280 544 528 475 400 249 221 137 79 149 230 278 411 486 522 532 259 0 0
1996 0 59 462 432 403 330 218 193 115 57 112 200 230 329 391 451 472 57 0 0
2150 0 0 339 539 471 377 270 236 142 46 142 237 266 399 472 526 364 0 0 0
2304 0 0 28 447 447 377 255 228 125 30 132 221 263 383 460 443 40 0 0 0
2457 0 0 0 67 373 364 238 221 118 7 120 209 253 373 390 65 0 0 0 0
2611 0 0 0 0 24 215 223 200 101 0 108 203 230 225 26 0 0 0 0 0
2764 0 0 0 0 0 0 24 95 62 0 64 93 26 0 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: 18311 0.924 -0.001
Data within expected delta 0.90: 11571 0.895 -0.004
================================================
Normal probability analysis, by run & partiality
====== Run number: 1, fulls ======
Number Slope Intercept
All data: 16907 1.159 -0.121
Data within expected delta 0.90: 10683 1.091 -0.117
====== Run number: 1, summed partials ======
Number Slope Intercept
All data: 55186 1.026 0.041
Data within expected delta 0.90: 34870 0.936 0.036
====== Run number: 1, fulls against fulls only ======
Number Slope Intercept
All data: 4088 1.201 0.000
Data within expected delta 0.90: 2584 1.198 -0.001
==========================================
Final assessment of SDcorrection multipliers
Run Fulls Partials
SdFac_used _corrected _fullsonly SdFac_used _corrected
1 1.8696 2.0404 2.2396 1.5685 1.4673
================================================================================
Summary data for Project: Unspecified Crystal: mpr78_1 Dataset: Unspecified
Overall OuterShell
Low resolution limit 100.00 2.74
High resolution limit 2.60 2.60
Rmerge 0.044 0.467
Rmeas (within I+/I-) 0.060 0.626
Rmeas (all I+ & I-) 0.056 0.615
Rpim (within I+/I-) 0.040 0.413
Rpim (all I+ & I-) 0.028 0.299
Fractional partial bias -0.022 -0.116
Total number of observations 77375 11410
Total number unique 19071 2767
Mean((I)/sd(I)) 20.2 2.5
Completeness 99.5 99.9
Multiplicity 4.1 4.1
Anomalous completeness 99.2 99.5
Anomalous multiplicity 2.1 2.1
DelAnom correlation between half-sets -0.286 -0.019
Mid-Slope of Anom Normal Probability 0.895
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Scala: ** Normal termination **
Times: User: 19.2s System: 0.9s Elapsed: 0:23