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### CCP4 4.2: Scala version 4.2 : ##
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User: wgscott Run date: 4/ 3/04 Run time:14:32:34
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: 3.1.20 *
* Date : 6/11/2002 *
* *
* 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
(Q)QOPEN: file opened on unit 1 Status: READONLY
Logical Name: HKLIN Filename: native_sars_sort_p6522.mtz
HEADER INFORMATION FROM INPUT MTZ FILE ON INDEX 1
* Title:
native SARS michael robertson's raxis II data..
* Number of Datasets = 1
* Dataset ID, project/crystal name, dataset name, cell dimensions, wavelength:
1 Unspecified /
Unspecified
94.0378 94.0378 130.2772 90.0000 90.0000 120.0000
1.54180
* Number of Columns = 18
* Number of Reflections = 266171
* Missing value set to NaN in input mtz file
* Number of Batches = 155
* 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
* Cell Dimensions :
94.0378 94.0378 130.2772 90.0000 90.0000 120.0000
* Resolution Range :
0.00051 0.12791 ( 44.281 - 2.796 A )
* Sort Order :
1 2 3 4 5
* Space group = P6522 (number 179)
* Input Program Labels :
H K L M/ISYM BATCH I SIGI IPR SIGIPR SCALE SIGSCALE TIME XDET YDET ROT SIGIC
SIGIPRC MPART FRACTIONCALC FLAG LP IMEAN SIGIMEAN ISUM SIGISUM
* Input File Labels :
H K L M/ISYM BATCH I SIGI IPR SIGIPR FRACTIONCALC XDET YDET ROT WIDTH LP MPART
FLAG BGPKRATIOS
* Lookup Table : the number indicates the input column no.
* Array element n corresponds to the nth program label
1 2 3 4 5 6 7 8 9 0 0 0 11 12 13
0 0 16 10 17 15 0 0 0 0
Reciprocal space symmetry
Space group: P6522 (179) Point group: 622 Laue group: 6/mmm
Asymmetric unit: [6/mmm] hkl:h>=0, k>=0, l>=0 with h>=k
Original indices for reflection hkl with symmetry number ISYM
Bijvoet positive
ISYM ISYM ISYM ISYM
ISYM 1 +h,+k,+l 7 -h,-k,+l 13 +k,+h,-l 19 -k,-h,-l
ISYM 3 -h-k,+h,+l 9 +h+k,-h,+l 15 +h,-h-k,-l 21 -h,+h+k,-l
ISYM 5 +k,-h-k,+l 11 -k,+h+k,+l 17 -h-k,+k,-l 23 +h+k,-k,-l
Bijvoet negative
ISYM ISYM ISYM ISYM
ISYM 2 -h,-k,-l 8 +h,+k,-l 14 -k,-h,+l 20 +k,+h,+l
ISYM 4 +h+k,-h,-l 10 -h-k,+h,-l 16 -h,+h+k,+l 22 +h,-h-k,+l
ISYM 6 -k,+h+k,-l 12 +k,-h-k,-l 18 +h+k,-k,+l 24 -h-k,+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 off # 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
Data 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
Comment line--- #exclude eprob 1e-8 # reject very large observations, if probability
Comment line--- # .lt. 10**-8 (== Emax 4.3)
Input keyworded commands (click for documentation):
RUN
1 all
INTENSITIES
partials # we have few fulls
CYCLES
40
ANOMALOUS
off # this is a native set
SCALES
rotation spacing 10 bfactor ANISOTROPIC
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
===== Dataset: Unspecified//Unspecified
Run(s): 1
> Wavelength and cell extracted from Batch headers, with rms variation:
> Wavelength: 1.541800 Cell: 92.994 92.994 128.869 90.000 90.000 120.000
> 0.000000 0.303 0.303 0.817 0.000 0.000 0.000
WARNING: some batches have different cells
Wavelength: 1.541800 Cell: 94.038 94.038 130.277 90.000 90.000 120.000
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: 44.2807 2.7961
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 10.000
Maximum normalised F (ie E) for centric reflection 12.000
Minimum probability before reflection is rejected 0.378E-43
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 |--
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
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//Unspecified
Relative B-factor: 17 factors at intervals of 10.00 on rotation
Anisotropic B-factors
Scales:
Along rotation axis: 17 scales at intervals of 10.00
No variation of scale with detector coordinate
===========================================
Working array size = 71
Matrix of number of overlaps between rotation ranges for each run,
for reflection observations which will be used for scaling
Each group is labelled "run_number.range"
Note that the number of ranges is one less than the number of scale factors
Initial scales for run 1
1.0000 0.9672 0.9563 0.9579 0.9383 0.8833 0.8168 0.7710 0.6840 0.6283
0.6280 0.6195 0.6196 0.6310 0.6342 0.6247 0.6013
===== Cycle 1 =====
Residual Sum( w Del**2) = 0.839E+06, restraint residual = 0.00 , total residual = 0.119E+07
Sum( w Del**2) / (m-n) = 10.81
2 eigenvalues filtered out, smallest = -0.528E-10, smallest filtered = 0.760E-07 Damping factor = 0.000
77687 observations used from 4543 independent reflections
Whole reflections rejected (all observations):
4175 too weak
0 outliers
Mean and maximum shift/sd : 5.405 20.936 (parameter 66 K1.15.1 )
=== Shifts for cycle 1
Run number 1
Parameter: B1.1:1 B1.1:2 B1.1:3 B1.2:1 B1.2:2 B1.2:3 B1.3:1 B1.3:2 B1.3:3 B1.4:1
Old value: 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Shift : 0.443 -0.624 -1.750 1.274 -0.473 0.377 1.484 -0.759 0.171 1.798
New value: 0.443 -0.624 -1.750 1.274 -0.473 0.377 1.484 -0.759 0.171 1.798
Error : 0.205 0.109 0.212 0.156 0.083 0.159 0.164 0.083 0.148 0.171
Number : 6162 6162 6162 11273 11273 11273 12258 12258 12258 11616
Parameter: B1.4:2 B1.4:3 B1.5:1 B1.5:2 B1.5:3 B1.6:1 B1.6:2 B1.6:3 B1.7:1 B1.7:2
Old value: 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Shift : -0.018 0.644 2.412 -0.104 0.555 2.161 -0.212 0.586 2.329 0.035
New value: -0.018 0.644 2.412 -0.104 0.555 2.161 -0.212 0.586 2.329 0.035
Error : 0.086 0.148 0.172 0.086 0.149 0.171 0.085 0.147 0.169 0.082
Number : 11616 11616 11387 11387 11387 11313 11313 11313 11251 11251
Parameter: B1.7:3 B1.8:1 B1.8:2 B1.8:3 B1.9:1 B1.9:2 B1.9:3 B1.10:1 B1.10:2 B1.10:3
Old value: 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Shift : 0.482 1.944 -0.733 -0.022 0.819 -0.773 -0.333 1.473 -0.206 -0.382
New value: 0.482 1.944 -0.733 -0.022 0.819 -0.773 -0.333 1.473 -0.206 -0.382
Error : 0.145 0.169 0.082 0.148 0.160 0.080 0.150 0.148 0.076 0.141
Number : 11251 11395 11395 11395 11512 11512 11512 11935 11935 11935
Parameter: B1.11:1 B1.11:2 B1.11:3 B1.12:1 B1.12:2 B1.12:3 B1.13:1 B1.13:2 B1.13:3 B1.14:1
Old value: 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Shift : 0.852 -0.013 0.150 0.396 -0.128 0.152 0.723 -0.259 0.451 0.444
New value: 0.852 -0.013 0.150 0.396 -0.128 0.152 0.723 -0.259 0.451 0.444
Error : 0.137 0.073 0.140 0.132 0.071 0.139 0.129 0.072 0.137 0.134
Number : 12389 12389 12389 12923 12923 12923 13409 13409 13409 13689
Parameter: B1.14:2 B1.14:3 B1.15:1 B1.15:2 B1.15:3 B1.16:1 B1.16:2 B1.16:3 B1.17:1 B1.17:2
Old value: 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Shift : -0.094 0.211 0.559 0.068 0.229 0.608 0.002 0.424 0.232 0.189
New value: -0.094 0.211 0.559 0.068 0.229 0.608 0.002 0.424 0.232 0.189
Error : 0.072 0.141 0.132 0.078 0.144 0.181 0.098 0.208 0.539 0.315
Number : 13689 13689 13648 13648 13648 9418 9418 9418 3870 3870
Parameter: B1.17:3 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
Old value: 0.000 1.000 0.967 0.956 0.958 0.938 0.883 0.817 0.771 0.684
Shift : 0.319 0.000 -0.027 0.042 0.204 0.180 0.191 0.091 0.085 0.051
New value: 0.319 1.000 0.940 0.999 1.162 1.118 1.074 0.908 0.856 0.735
Error : 0.644 0.016 0.015 0.017 0.023 0.021 0.021 0.015 0.015 0.012
Number : 3870 8850 13688 17156 16634 16144 16020 15955 16104 16332
Parameter: K1.10.1 K1.11.1 K1.12.1 K1.13.1 K1.14.1 K1.15.1 K1.16.1 K1.17.1
Old value: 0.628 0.628 0.619 0.620 0.631 0.634 0.625 0.601
Shift : -0.066 -0.011 -0.084 -0.091 -0.125 -0.140 -0.139 -0.144
New value: 0.562 0.617 0.536 0.529 0.506 0.494 0.486 0.457
Error : 0.007 0.009 0.007 0.007 0.007 0.007 0.010 0.013
Number : 16851 17438 18251 18809 19171 17853 12250 6665
FORMATTED UNKNOWN file opened on unit 1
Logical name: SCALES, Filename: SCALES
===== Cycle 2 =====
Residual Sum( w Del**2) = 0.165E+06, restraint residual = 0.00 , total residual = 0.465E+06
Sum( w Del**2) / (m-n) = 2.477
2 eigenvalues filtered out, smallest = -0.218E-09, smallest filtered = 0.757E-07 Damping factor = 0.000
66591 observations used from 3944 independent reflections
Whole reflections rejected (all observations):
4175 too weak
599 outliers
Mean and maximum shift/sd : 2.149 5.894 (parameter 61 K1.10.1 )
=== Shifts for cycle 2
Run number 1
Parameter: B1.1:1 B1.1:2 B1.1:3 B1.2:1 B1.2:2 B1.2:3 B1.3:1 B1.3:2 B1.3:3 B1.4:1
Old value: 0.443 -0.624 -1.750 1.274 -0.473 0.377 1.484 -0.759 0.171 1.798
Shift : 0.400 0.042 0.736 -0.080 -0.047 0.185 -0.247 -0.089 0.342 0.384
New value: 0.843 -0.582 -1.014 1.194 -0.520 0.562 1.236 -0.848 0.514 2.182
Error : 0.117 0.069 0.127 0.084 0.049 0.089 0.087 0.049 0.085 0.093
Number : 4885 4885 4885 9159 9159 9159 10250 10250 10250 10020
Parameter: B1.4:2 B1.4:3 B1.5:1 B1.5:2 B1.5:3 B1.6:1 B1.6:2 B1.6:3 B1.7:1 B1.7:2
Old value: -0.018 0.644 2.412 -0.104 0.555 2.161 -0.212 0.586 2.329 0.035
Shift : 0.058 -0.166 0.170 0.032 -0.377 0.416 0.079 -0.150 0.199 0.040
New value: 0.040 0.478 2.582 -0.072 0.179 2.577 -0.133 0.436 2.528 0.075
Error : 0.051 0.087 0.091 0.051 0.086 0.089 0.049 0.085 0.086 0.046
Number : 10020 10020 10004 10004 10004 10117 10117 10117 10063 10063
Parameter: B1.7:3 B1.8:1 B1.8:2 B1.8:3 B1.9:1 B1.9:2 B1.9:3 B1.10:1 B1.10:2 B1.10:3
Old value: 0.482 1.944 -0.733 -0.022 0.819 -0.773 -0.333 1.473 -0.206 -0.382
Shift : -0.089 0.207 0.073 -0.182 0.229 0.095 0.172 0.040 0.106 0.270
New value: 0.393 2.151 -0.659 -0.204 1.048 -0.678 -0.161 1.513 -0.100 -0.112
Error : 0.082 0.086 0.047 0.084 0.082 0.046 0.083 0.075 0.042 0.076
Number : 10063 10075 10075 10075 9974 9974 9974 10064 10064 10064
Parameter: B1.11:1 B1.11:2 B1.11:3 B1.12:1 B1.12:2 B1.12:3 B1.13:1 B1.13:2 B1.13:3 B1.14:1
Old value: 0.852 -0.013 0.150 0.396 -0.128 0.152 0.723 -0.259 0.451 0.444
Shift : 0.011 -0.048 0.156 0.102 -0.038 0.254 -0.091 -0.036 0.150 -0.092
New value: 0.864 -0.061 0.305 0.499 -0.167 0.406 0.632 -0.295 0.600 0.352
Error : 0.070 0.040 0.074 0.068 0.038 0.072 0.065 0.037 0.069 0.065
Number : 10292 10292 10292 10673 10673 10673 11294 11294 11294 11849
Parameter: B1.14:2 B1.14:3 B1.15:1 B1.15:2 B1.15:3 B1.16:1 B1.16:2 B1.16:3 B1.17:1 B1.17:2
Old value: -0.094 0.211 0.559 0.068 0.229 0.608 0.002 0.424 0.232 0.189
Shift : -0.064 0.151 0.026 -0.053 0.082 0.034 0.046 0.030 0.037 -0.126
New value: -0.157 0.363 0.585 0.015 0.311 0.642 0.047 0.454 0.269 0.063
Error : 0.036 0.070 0.064 0.039 0.072 0.086 0.048 0.103 0.258 0.154
Number : 11849 11849 12001 12001 12001 8278 8278 8278 3415 3415
Parameter: B1.17:3 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
Old value: 0.319 1.000 0.940 0.999 1.162 1.118 1.074 0.908 0.856 0.735
Shift : -0.405 0.000 0.043 0.016 0.041 -0.008 0.033 0.017 0.020 0.023
New value: -0.087 1.000 0.984 1.015 1.203 1.110 1.107 0.924 0.876 0.758
Error : 0.309 0.009 0.008 0.008 0.011 0.009 0.010 0.007 0.007 0.006
Number : 3415 7114 11235 14330 14327 14213 14235 14214 14230 14089
Parameter: K1.10.1 K1.11.1 K1.12.1 K1.13.1 K1.14.1 K1.15.1 K1.16.1 K1.17.1
Old value: 0.562 0.617 0.536 0.529 0.506 0.494 0.486 0.457
Shift : 0.023 0.024 0.022 0.020 0.009 0.010 0.007 0.007
New value: 0.586 0.641 0.558 0.549 0.515 0.503 0.493 0.464
Error : 0.004 0.005 0.004 0.004 0.004 0.004 0.006 0.008
Number : 14264 14500 15187 15933 16520 15649 10781 5869
===== Cycle 3 =====
Residual Sum( w Del**2) = 0.160E+06, restraint residual = 0.00 , total residual = 0.459E+06
Sum( w Del**2) / (m-n) = 2.413
2 eigenvalues filtered out, smallest = 0.225E-09, smallest filtered = 0.752E-07 Damping factor = 0.000
66247 observations used from 3928 independent reflections
Whole reflections rejected (all observations):
4175 too weak
615 outliers
Mean and maximum shift/sd : 0.514 1.987 (parameter 53 K1.2.1 )
=== Shifts for cycle 3
Run number 1
Parameter: B1.1:1 B1.1:2 B1.1:3 B1.2:1 B1.2:2 B1.2:3 B1.3:1 B1.3:2 B1.3:3 B1.4:1
Old value: 0.843 -0.582 -1.014 1.194 -0.520 0.562 1.236 -0.848 0.514 2.182
Shift : 0.086 0.120 0.096 -0.062 -0.007 0.172 -0.076 -0.013 -0.048 0.009
New value: 0.929 -0.462 -0.918 1.132 -0.527 0.734 1.160 -0.861 0.466 2.191
Error : 0.114 0.066 0.123 0.084 0.049 0.088 0.087 0.048 0.084 0.091
Number : 4834 4834 4834 9063 9063 9063 10147 10147 10147 9954
Parameter: B1.4:2 B1.4:3 B1.5:1 B1.5:2 B1.5:3 B1.6:1 B1.6:2 B1.6:3 B1.7:1 B1.7:2
Old value: 0.040 0.478 2.582 -0.072 0.179 2.577 -0.133 0.436 2.528 0.075
Shift : 0.011 0.005 -0.019 0.005 -0.057 0.015 -0.019 0.002 0.004 0.003
New value: 0.051 0.483 2.563 -0.067 0.122 2.592 -0.152 0.438 2.532 0.078
Error : 0.050 0.087 0.089 0.050 0.085 0.088 0.049 0.084 0.085 0.046
Number : 9954 9954 9966 9966 9966 10079 10079 10079 10027 10027
Parameter: B1.7:3 B1.8:1 B1.8:2 B1.8:3 B1.9:1 B1.9:2 B1.9:3 B1.10:1 B1.10:2 B1.10:3
Old value: 0.393 2.151 -0.659 -0.204 1.048 -0.678 -0.161 1.513 -0.100 -0.112
Shift : -0.016 -0.011 0.003 -0.025 0.012 0.017 0.005 -0.015 0.027 -0.019
New value: 0.377 2.140 -0.656 -0.229 1.060 -0.661 -0.155 1.498 -0.073 -0.131
Error : 0.081 0.085 0.047 0.083 0.081 0.045 0.082 0.075 0.042 0.075
Number : 10027 10039 10039 10039 9912 9912 9912 9984 9984 9984
Parameter: B1.11:1 B1.11:2 B1.11:3 B1.12:1 B1.12:2 B1.12:3 B1.13:1 B1.13:2 B1.13:3 B1.14:1
Old value: 0.864 -0.061 0.305 0.499 -0.167 0.406 0.632 -0.295 0.600 0.352
Shift : 0.041 -0.006 -0.008 -0.074 0.000 -0.002 0.003 -0.033 0.003 -0.010
New value: 0.904 -0.067 0.298 0.425 -0.167 0.404 0.635 -0.328 0.603 0.342
Error : 0.070 0.040 0.074 0.068 0.038 0.072 0.064 0.037 0.069 0.064
Number : 10187 10187 10187 10582 10582 10582 11235 11235 11235 11843
Parameter: B1.14:2 B1.14:3 B1.15:1 B1.15:2 B1.15:3 B1.16:1 B1.16:2 B1.16:3 B1.17:1 B1.17:2
Old value: -0.157 0.363 0.585 0.015 0.311 0.642 0.047 0.454 0.269 0.063
Shift : -0.007 -0.003 0.002 -0.001 -0.015 0.024 0.025 -0.011 -0.137 -0.051
New value: -0.164 0.359 0.586 0.013 0.296 0.666 0.072 0.443 0.131 0.012
Error : 0.035 0.069 0.063 0.038 0.071 0.085 0.047 0.102 0.254 0.151
Number : 11843 11843 12037 12037 12037 8292 8292 8292 3418 3418
Parameter: B1.17:3 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
Old value: -0.087 1.000 0.984 1.015 1.203 1.110 1.107 0.924 0.876 0.758
Shift : -0.062 0.000 0.017 0.003 0.016 0.006 0.011 0.007 0.008 0.007
New value: -0.148 1.000 1.000 1.018 1.218 1.116 1.119 0.932 0.884 0.765
Error : 0.304 0.008 0.008 0.008 0.011 0.009 0.010 0.007 0.007 0.006
Number : 3418 7045 11118 14199 14230 14142 14186 14150 14164 13997
Parameter: K1.10.1 K1.11.1 K1.12.1 K1.13.1 K1.14.1 K1.15.1 K1.16.1 K1.17.1
Old value: 0.586 0.641 0.558 0.549 0.515 0.503 0.493 0.464
Shift : 0.005 0.007 0.004 0.006 0.005 0.004 0.006 0.001
New value: 0.590 0.648 0.562 0.555 0.520 0.507 0.499 0.465
Error : 0.004 0.005 0.004 0.004 0.004 0.004 0.006 0.008
Number : 14144 14361 15050 15860 16500 15664 10807 5878
===== Cycle 4 =====
Residual Sum( w Del**2) = 0.159E+06, restraint residual = 0.00 , total residual = 0.458E+06
Sum( w Del**2) / (m-n) = 2.407
2 eigenvalues filtered out, smallest = 0.994E-10, smallest filtered = 0.757E-07 Damping factor = 0.000
66172 observations used from 3924 independent reflections
Whole reflections rejected (all observations):
4175 too weak
619 outliers
Mean and maximum shift/sd : 0.293 1.050 (parameter 33 B1.11:3 )
=== Shifts for cycle 4
Run number 1
Parameter: B1.1:1 B1.1:2 B1.1:3 B1.2:1 B1.2:2 B1.2:3 B1.3:1 B1.3:2 B1.3:3 B1.4:1
Old value: 0.929 -0.462 -0.918 1.132 -0.527 0.734 1.160 -0.861 0.466 2.191
Shift : -0.041 0.024 0.095 -0.051 -0.003 -0.004 -0.052 0.012 -0.033 -0.035
New value: 0.888 -0.439 -0.823 1.081 -0.530 0.730 1.108 -0.849 0.433 2.156
Error : 0.113 0.066 0.123 0.084 0.049 0.088 0.087 0.048 0.084 0.091
Number : 4821 4821 4821 9036 9036 9036 10125 10125 10125 9954
Parameter: B1.4:2 B1.4:3 B1.5:1 B1.5:2 B1.5:3 B1.6:1 B1.6:2 B1.6:3 B1.7:1 B1.7:2
Old value: 0.051 0.483 2.563 -0.067 0.122 2.592 -0.152 0.438 2.532 0.078
Shift : 0.002 -0.035 -0.030 -0.012 -0.027 -0.045 0.003 -0.042 -0.032 0.003
New value: 0.052 0.448 2.533 -0.080 0.095 2.547 -0.149 0.396 2.501 0.081
Error : 0.050 0.087 0.089 0.050 0.085 0.088 0.049 0.084 0.085 0.046
Number : 9954 9954 9967 9967 9967 10080 10080 10080 10027 10027
Parameter: B1.7:3 B1.8:1 B1.8:2 B1.8:3 B1.9:1 B1.9:2 B1.9:3 B1.10:1 B1.10:2 B1.10:3
Old value: 0.377 2.140 -0.656 -0.229 1.060 -0.661 -0.155 1.498 -0.073 -0.131
Shift : -0.039 -0.033 -0.005 -0.050 -0.028 0.026 -0.017 -0.047 0.007 -0.030
New value: 0.338 2.107 -0.662 -0.279 1.032 -0.635 -0.173 1.450 -0.067 -0.161
Error : 0.080 0.085 0.047 0.083 0.081 0.045 0.082 0.074 0.042 0.075
Number : 10027 10043 10043 10043 9909 9909 9909 9973 9973 9973
Parameter: B1.11:1 B1.11:2 B1.11:3 B1.12:1 B1.12:2 B1.12:3 B1.13:1 B1.13:2 B1.13:3 B1.14:1
Old value: 0.904 -0.067 0.298 0.425 -0.167 0.404 0.635 -0.328 0.603 0.342
Shift : -0.026 -0.005 -0.077 -0.056 -0.003 -0.026 -0.028 -0.008 -0.029 -0.034
New value: 0.878 -0.072 0.221 0.368 -0.170 0.379 0.606 -0.336 0.575 0.307
Error : 0.070 0.040 0.073 0.068 0.038 0.072 0.064 0.037 0.069 0.064
Number : 10172 10172 10172 10554 10554 10554 11193 11193 11193 11818
Parameter: B1.14:2 B1.14:3 B1.15:1 B1.15:2 B1.15:3 B1.16:1 B1.16:2 B1.16:3 B1.17:1 B1.17:2
Old value: -0.164 0.359 0.586 0.013 0.296 0.666 0.072 0.443 0.131 0.012
Shift : -0.003 -0.019 -0.035 0.000 -0.033 -0.021 0.003 -0.048 -0.100 -0.002
New value: -0.167 0.340 0.552 0.013 0.263 0.645 0.075 0.395 0.031 0.010
Error : 0.035 0.069 0.063 0.038 0.071 0.085 0.047 0.102 0.253 0.151
Number : 11818 11818 12030 12030 12030 8294 8294 8294 3416 3416
Parameter: B1.17:3 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
Old value: -0.148 1.000 1.000 1.018 1.218 1.116 1.119 0.932 0.884 0.765
Shift : -0.002 0.000 -0.001 -0.001 -0.002 -0.001 -0.002 -0.001 -0.001 0.000
New value: -0.150 1.000 0.999 1.017 1.216 1.115 1.117 0.931 0.882 0.765
Error : 0.303 0.008 0.008 0.008 0.011 0.009 0.010 0.007 0.007 0.006
Number : 3416 7021 11089 14177 14218 14142 14187 14154 14160 13993
Parameter: K1.10.1 K1.11.1 K1.12.1 K1.13.1 K1.14.1 K1.15.1 K1.16.1 K1.17.1
Old value: 0.590 0.648 0.562 0.555 0.520 0.507 0.499 0.465
Shift : -0.001 -0.001 -0.001 0.000 -0.001 -0.001 -0.001 -0.001
New value: 0.589 0.647 0.561 0.555 0.519 0.506 0.498 0.464
Error : 0.004 0.005 0.004 0.004 0.004 0.004 0.006 0.007
Number : 14139 14330 15014 15819 16478 15650 10806 5879
===== Cycle 5 =====
Residual Sum( w Del**2) = 0.158E+06, restraint residual = 0.00 , total residual = 0.456E+06
Sum( w Del**2) / (m-n) = 2.401
2 eigenvalues filtered out, smallest = -0.140E-09, smallest filtered = 0.755E-07 Damping factor = 0.000
66010 observations used from 3915 independent reflections
Whole reflections rejected (all observations):
4175 too weak
628 outliers
Mean and maximum shift/sd : 0.180 0.496 (parameter 4 B1.2:1 )
=== Shifts for cycle 5
Run number 1
Parameter: B1.1:1 B1.1:2 B1.1:3 B1.2:1 B1.2:2 B1.2:3 B1.3:1 B1.3:2 B1.3:3 B1.4:1
Old value: 0.888 -0.439 -0.823 1.081 -0.530 0.730 1.108 -0.849 0.433 2.156
Shift : -0.031 0.011 0.014 -0.042 -0.008 0.005 -0.028 0.002 -0.012 -0.031
New value: 0.857 -0.427 -0.809 1.039 -0.537 0.735 1.080 -0.846 0.422 2.124
Error : 0.114 0.066 0.123 0.084 0.049 0.088 0.087 0.048 0.084 0.091
Number : 4795 4795 4795 9001 9001 9001 10098 10098 10098 9936
Parameter: B1.4:2 B1.4:3 B1.5:1 B1.5:2 B1.5:3 B1.6:1 B1.6:2 B1.6:3 B1.7:1 B1.7:2
Old value: 0.052 0.448 2.533 -0.080 0.095 2.547 -0.149 0.396 2.501 0.081
Shift : 0.002 -0.036 -0.031 0.000 -0.024 -0.031 -0.001 -0.030 -0.030 0.001
New value: 0.055 0.412 2.503 -0.079 0.071 2.516 -0.150 0.366 2.470 0.082
Error : 0.051 0.087 0.089 0.050 0.085 0.088 0.049 0.084 0.085 0.046
Number : 9936 9936 9955 9955 9955 10072 10072 10072 10015 10015
Parameter: B1.7:3 B1.8:1 B1.8:2 B1.8:3 B1.9:1 B1.9:2 B1.9:3 B1.10:1 B1.10:2 B1.10:3
Old value: 0.338 2.107 -0.662 -0.279 1.032 -0.635 -0.173 1.450 -0.067 -0.161
Shift : -0.020 -0.030 -0.005 -0.031 -0.033 -0.005 -0.027 -0.023 0.004 -0.027
New value: 0.318 2.078 -0.666 -0.310 0.999 -0.640 -0.200 1.427 -0.063 -0.188
Error : 0.080 0.085 0.047 0.084 0.081 0.045 0.082 0.074 0.042 0.075
Number : 10015 10027 10027 10027 9891 9891 9891 9948 9948 9948
Parameter: B1.11:1 B1.11:2 B1.11:3 B1.12:1 B1.12:2 B1.12:3 B1.13:1 B1.13:2 B1.13:3 B1.14:1
Old value: 0.878 -0.072 0.221 0.368 -0.170 0.379 0.606 -0.336 0.575 0.307
Shift : -0.032 -0.003 -0.016 -0.017 -0.003 -0.036 -0.024 0.001 -0.025 -0.027
New value: 0.846 -0.074 0.204 0.351 -0.173 0.343 0.583 -0.335 0.550 0.280
Error : 0.070 0.040 0.074 0.068 0.038 0.072 0.064 0.037 0.069 0.064
Number : 10139 10139 10139 10519 10519 10519 11160 11160 11160 11783
Parameter: B1.14:2 B1.14:3 B1.15:1 B1.15:2 B1.15:3 B1.16:1 B1.16:2 B1.16:3 B1.17:1 B1.17:2
Old value: -0.167 0.340 0.552 0.013 0.263 0.645 0.075 0.395 0.031 0.010
Shift : -0.002 -0.010 -0.027 0.000 -0.029 -0.028 -0.005 -0.035 -0.007 0.034
New value: -0.169 0.331 0.525 0.013 0.234 0.617 0.070 0.361 0.025 0.044
Error : 0.035 0.069 0.063 0.038 0.071 0.085 0.047 0.102 0.254 0.152
Number : 11783 11783 12000 12000 12000 8274 8274 8274 3406 3406
Parameter: B1.17:3 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
Old value: -0.150 1.000 0.999 1.017 1.216 1.115 1.117 0.931 0.882 0.765
Shift : -0.009 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
New value: -0.160 1.000 0.999 1.017 1.216 1.115 1.117 0.931 0.882 0.765
Error : 0.304 0.008 0.008 0.008 0.011 0.009 0.010 0.007 0.007 0.006
Number : 3406 6991 11048 14131 14194 14122 14174 14135 14140 13969
Parameter: K1.10.1 K1.11.1 K1.12.1 K1.13.1 K1.14.1 K1.15.1 K1.16.1 K1.17.1
Old value: 0.589 0.647 0.561 0.555 0.519 0.506 0.498 0.464
Shift : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
New value: 0.589 0.647 0.561 0.555 0.519 0.506 0.498 0.465
Error : 0.004 0.005 0.004 0.004 0.004 0.004 0.006 0.007
Number : 14103 14291 14964 15770 16434 15605 10777 5864
===== Cycle 6 =====
Residual Sum( w Del**2) = 0.158E+06, restraint residual = 0.00 , total residual = 0.456E+06
Sum( w Del**2) / (m-n) = 2.399
2 eigenvalues filtered out, smallest = -0.141E-09, smallest filtered = 0.753E-07 Damping factor = 0.000
65992 observations used from 3914 independent reflections
Whole reflections rejected (all observations):
4175 too weak
629 outliers
Mean and maximum shift/sd : 0.169 0.405 (parameter 34 B1.12:1 )
=== Shifts for cycle 6
Run number 1
Parameter: B1.1:1 B1.1:2 B1.1:3 B1.2:1 B1.2:2 B1.2:3 B1.3:1 B1.3:2 B1.3:3 B1.4:1
Old value: 0.857 -0.427 -0.809 1.039 -0.537 0.735 1.080 -0.846 0.422 2.124
Shift : -0.035 -0.004 0.031 -0.020 0.000 -0.030 -0.029 0.001 -0.020 -0.021
New value: 0.822 -0.431 -0.778 1.020 -0.537 0.705 1.051 -0.845 0.402 2.103
Error : 0.114 0.066 0.124 0.084 0.049 0.089 0.087 0.048 0.084 0.091
Number : 4794 4794 4794 8998 8998 8998 10096 10096 10096 9935
Parameter: B1.4:2 B1.4:3 B1.5:1 B1.5:2 B1.5:3 B1.6:1 B1.6:2 B1.6:3 B1.7:1 B1.7:2
Old value: 0.055 0.412 2.503 -0.079 0.071 2.516 -0.150 0.366 2.470 0.082
Shift : -0.002 -0.025 -0.027 0.004 -0.024 -0.023 -0.001 -0.016 -0.024 0.001
New value: 0.053 0.386 2.476 -0.076 0.047 2.493 -0.151 0.349 2.446 0.083
Error : 0.051 0.087 0.089 0.050 0.085 0.088 0.049 0.084 0.085 0.046
Number : 9935 9935 9953 9953 9953 10070 10070 10070 10013 10013
Parameter: B1.7:3 B1.8:1 B1.8:2 B1.8:3 B1.9:1 B1.9:2 B1.9:3 B1.10:1 B1.10:2 B1.10:3
Old value: 0.318 2.078 -0.666 -0.310 0.999 -0.640 -0.200 1.427 -0.063 -0.188
Shift : -0.027 -0.024 -0.001 -0.020 -0.024 0.001 -0.028 -0.024 0.000 -0.025
New value: 0.290 2.053 -0.667 -0.330 0.975 -0.639 -0.228 1.403 -0.063 -0.213
Error : 0.080 0.085 0.047 0.084 0.081 0.045 0.082 0.074 0.042 0.075
Number : 10013 10025 10025 10025 9891 9891 9891 9948 9948 9948
Parameter: B1.11:1 B1.11:2 B1.11:3 B1.12:1 B1.12:2 B1.12:3 B1.13:1 B1.13:2 B1.13:3 B1.14:1
Old value: 0.846 -0.074 0.204 0.351 -0.173 0.343 0.583 -0.335 0.550 0.280
Shift : -0.022 0.000 -0.020 -0.028 -0.002 -0.028 -0.023 0.003 -0.025 -0.021
New value: 0.824 -0.074 0.185 0.323 -0.175 0.315 0.560 -0.332 0.525 0.259
Error : 0.070 0.040 0.074 0.068 0.038 0.072 0.064 0.037 0.069 0.064
Number : 10133 10133 10133 10514 10514 10514 11154 11154 11154 11781
Parameter: B1.14:2 B1.14:3 B1.15:1 B1.15:2 B1.15:3 B1.16:1 B1.16:2 B1.16:3 B1.17:1 B1.17:2
Old value: -0.169 0.331 0.525 0.013 0.234 0.617 0.070 0.361 0.025 0.044
Shift : -0.004 -0.013 -0.024 0.004 -0.027 -0.019 -0.006 -0.029 -0.035 0.012
New value: -0.173 0.318 0.501 0.017 0.207 0.598 0.064 0.332 -0.010 0.056
Error : 0.035 0.069 0.063 0.038 0.071 0.085 0.047 0.102 0.254 0.151
Number : 11781 11781 11993 11993 11993 8271 8271 8271 3403 3403
Parameter: B1.17:3 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
Old value: -0.160 1.000 0.999 1.017 1.216 1.115 1.117 0.931 0.882 0.765
Shift : -0.010 0.000 0.000 -0.001 0.000 -0.001 0.000 -0.001 0.000 0.000
New value: -0.170 1.000 0.999 1.016 1.216 1.115 1.116 0.931 0.882 0.764
Error : 0.304 0.008 0.008 0.008 0.011 0.009 0.010 0.007 0.007 0.006
Number : 3403 6989 11046 14130 14191 14121 14170 14132 14138 13968
Parameter: K1.10.1 K1.11.1 K1.12.1 K1.13.1 K1.14.1 K1.15.1 K1.16.1 K1.17.1
Old value: 0.589 0.647 0.561 0.555 0.519 0.506 0.498 0.465
Shift : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
New value: 0.589 0.647 0.561 0.554 0.519 0.506 0.498 0.464
Error : 0.004 0.005 0.004 0.004 0.004 0.004 0.006 0.007
Number : 14102 14285 14958 15762 16433 15598 10773 5860
===== Cycle 7 =====
Residual Sum( w Del**2) = 0.158E+06, restraint residual = 0.00 , total residual = 0.456E+06
Sum( w Del**2) / (m-n) = 2.399
2 eigenvalues filtered out, smallest = -0.435E-09, smallest filtered = 0.753E-07 Damping factor = 0.000
65975 observations used from 3913 independent reflections
Whole reflections rejected (all observations):
4175 too weak
630 outliers
Mean and maximum shift/sd : 0.089 0.210 (parameter 40 B1.14:1 )
=== Shifts for cycle 7
Run number 1
Parameter: B1.1:1 B1.1:2 B1.1:3 B1.2:1 B1.2:2 B1.2:3 B1.3:1 B1.3:2 B1.3:3 B1.4:1
Old value: 0.822 -0.431 -0.778 1.020 -0.537 0.705 1.051 -0.845 0.402 2.103
Shift : -0.007 -0.004 -0.011 -0.014 0.001 -0.014 -0.013 0.000 -0.014 -0.013
New value: 0.816 -0.435 -0.789 1.005 -0.537 0.691 1.038 -0.845 0.388 2.090
Error : 0.114 0.066 0.124 0.084 0.049 0.089 0.087 0.048 0.084 0.091
Number : 4793 4793 4793 8997 8997 8997 10095 10095 10095 9933
Parameter: B1.4:2 B1.4:3 B1.5:1 B1.5:2 B1.5:3 B1.6:1 B1.6:2 B1.6:3 B1.7:1 B1.7:2
Old value: 0.053 0.386 2.476 -0.076 0.047 2.493 -0.151 0.349 2.446 0.083
Shift : 0.000 -0.014 -0.013 0.001 -0.016 -0.013 0.000 -0.013 -0.013 0.000
New value: 0.053 0.373 2.463 -0.075 0.032 2.480 -0.152 0.337 2.433 0.083
Error : 0.051 0.087 0.089 0.050 0.085 0.088 0.049 0.084 0.085 0.046
Number : 9933 9933 9952 9952 9952 10070 10070 10070 10013 10013
Parameter: B1.7:3 B1.8:1 B1.8:2 B1.8:3 B1.9:1 B1.9:2 B1.9:3 B1.10:1 B1.10:2 B1.10:3
Old value: 0.290 2.053 -0.667 -0.330 0.975 -0.639 -0.228 1.403 -0.063 -0.213
Shift : -0.014 -0.013 0.000 -0.013 -0.013 0.000 -0.014 -0.013 0.000 -0.014
New value: 0.277 2.040 -0.667 -0.343 0.962 -0.639 -0.242 1.390 -0.063 -0.227
Error : 0.080 0.085 0.047 0.084 0.081 0.045 0.082 0.074 0.042 0.075
Number : 10013 10025 10025 10025 9890 9890 9890 9946 9946 9946
Parameter: B1.11:1 B1.11:2 B1.11:3 B1.12:1 B1.12:2 B1.12:3 B1.13:1 B1.13:2 B1.13:3 B1.14:1
Old value: 0.824 -0.074 0.185 0.323 -0.175 0.315 0.560 -0.332 0.525 0.259
Shift : -0.013 0.000 -0.014 -0.013 0.000 -0.014 -0.013 -0.001 -0.013 -0.013
New value: 0.811 -0.074 0.171 0.310 -0.175 0.301 0.546 -0.333 0.512 0.245
Error : 0.070 0.040 0.074 0.068 0.038 0.072 0.064 0.037 0.069 0.064
Number : 10132 10132 10132 10510 10510 10510 11148 11148 11148 11775
Parameter: B1.14:2 B1.14:3 B1.15:1 B1.15:2 B1.15:3 B1.16:1 B1.16:2 B1.16:3 B1.17:1 B1.17:2
Old value: -0.173 0.318 0.501 0.017 0.207 0.598 0.064 0.332 -0.010 0.056
Shift : 0.000 -0.012 -0.013 0.000 -0.014 -0.014 0.000 -0.013 -0.015 -0.003
New value: -0.173 0.306 0.488 0.017 0.193 0.585 0.064 0.319 -0.026 0.053
Error : 0.035 0.069 0.063 0.038 0.071 0.085 0.047 0.102 0.254 0.152
Number : 11775 11775 11988 11988 11988 8265 8265 8265 3401 3401
Parameter: B1.17:3 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
Old value: -0.170 1.000 0.999 1.016 1.216 1.115 1.116 0.931 0.882 0.764
Shift : -0.017 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
New value: -0.187 1.000 0.998 1.016 1.216 1.114 1.116 0.931 0.882 0.764
Error : 0.304 0.008 0.008 0.008 0.011 0.009 0.010 0.007 0.007 0.006
Number : 3401 6988 11044 14127 14189 14119 14169 14132 14137 13967
Parameter: K1.10.1 K1.11.1 K1.12.1 K1.13.1 K1.14.1 K1.15.1 K1.16.1 K1.17.1
Old value: 0.589 0.647 0.561 0.554 0.519 0.506 0.498 0.464
Shift : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
New value: 0.589 0.647 0.560 0.554 0.519 0.506 0.498 0.464
Error : 0.004 0.005 0.004 0.004 0.004 0.004 0.006 0.007
Number : 14100 14281 14952 15756 16423 15589 10767 5856
Final scale factors
************************************************************************************************************************
Final scale factors:
====================
============ Run 1 =============
Relative B-factors:
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
B-smooth: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
B-fac-yy: 0.8 1.0 1.0 2.1 2.5 2.5 2.4 2.0 1.0 1.4 0.8 0.3 0.5 0.2 0.5
sd-yy: 0.1 0.1 0.1 0.1 0.1 0.1 0.1 0.1 0.1 0.1 0.1 0.1 0.1 0.1 0.1
B-fac-yz: -0.4 -0.5 -0.8 0.1 -0.1 -0.2 0.1 -0.7 -0.6 -0.1 -0.1 -0.2 -0.3 -0.2 0.0
sd-yz: 0.1 0.0 0.0 0.1 0.1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
B-fac-zz: -0.8 0.7 0.4 0.4 0.0 0.3 0.3 -0.3 -0.2 -0.2 0.2 0.3 0.5 0.3 0.2
sd-zz: 0.1 0.1 0.1 0.1 0.1 0.1 0.1 0.1 0.1 0.1 0.1 0.1 0.1 0.1 0.1
Bfac_min: -0.9 0.3 -0.2 0.4 0.0 0.3 0.3 -0.5 -0.5 -0.2 0.2 0.1 0.2 0.1 0.2
Bfac_max: 0.9 1.4 1.6 2.1 2.5 2.5 2.4 2.2 1.2 1.4 0.8 0.5 0.9 0.5 0.5
Bfac_mean: 0.0 0.8 0.7 1.2 1.2 1.4 1.4 0.8 0.4 0.6 0.5 0.3 0.5 0.3 0.3
Bfac_rot: 75.8 53.2 55.5 -88.2 88.2 86.0 -87.8 75.4 66.6 87.8 83.5 45.8 46.5 40.0 -86.7
Position: 0.0 10.0 20.0 30.0 40.0 50.0 60.0 70.0 80.0 90.0 100.0 110.0 120.0 130.0 140.0
16 17
B-smooth: 0.0 0.0
B-fac-yy: 0.6 0.0
sd-yy: 0.1 0.3
B-fac-yz: 0.1 0.1
sd-yz: 0.0 0.2
B-fac-zz: 0.3 -0.2
sd-zz: 0.1 0.3
Bfac_min: 0.3 -0.2
Bfac_max: 0.6 0.0
Bfac_mean: 0.5 -0.1
Bfac_rot: -77.1 73.3
Position: 150.0 160.0
Scales -- smoothed, individual, (sd):
1 2 3 4 5 6 7 8
1.000 1.002 1.049 1.146 1.135 1.071 0.953 0.863
1.000 0.998 1.016 1.216 1.114 1.116 0.931 0.882
(0.008) (0.008) (0.008) (0.011) (0.009) (0.010) (0.007) (0.007)
Rotation 0.00 10.00 20.00 30.00 40.00 50.00 60.00 70.00
9 10 11 12 13 14 15 16
0.738 0.632 0.614 0.575 0.548 0.523 0.507 0.492
0.764 0.589 0.647 0.560 0.554 0.519 0.506 0.498
(0.006) (0.004) (0.005) (0.004) (0.004) (0.004) (0.004) (0.006)
Rotation 80.00 90.00 100.00 110.00 120.00 130.00 140.00 150.00
17
0.473
0.464
(0.007)
Rotation 160.00
================================================================================
================================================================================
================================================================================
------ 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 = 1817.
Outliers with two observations will be kept
===========================
Normal probability analysis
====== Run number: 1, Fulls ======
Number Slope Intercept
All data: 46678 1.529 -0.193
Data within expected delta 0.90: 29494 1.282 -0.150
====== Run number: 1, Partials ======
Number Slope Intercept
All data: 147960 1.630 0.081
Data within expected delta 0.90: 93492 1.312 0.066
Update of SDcorrection parameters:
Fulls Partials
initial values: 1.0000 0.0000 0.0200 1.0000 0.0000 0.0200
changed to: 1.2818 1.3124
==========================================
Average Intensities in 4(sin theta/lambda)**2 bins
N 1/resol^2 Mn(I/Eps)
1 0.0076 3876.
2 0.0195 2354.
3 0.0322 2080.
4 0.0449 1660.
5 0.0577 1397.
6 0.0704 955.
7 0.0832 684.
8 0.0959 455.
9 0.1087 156.
10 0.1207 65.
================================================================================
================================================================================
================================================================================
------ Final Pass for statistics of merging ------
================================================================================
================================================================================
================================================================================
FORMATTED UNKNOWN file opened on unit 15
Logical name: ROGUES, Filename: ROGUES
FORMATTED UNKNOWN file opened on unit 8
Logical name: NORMPLOT, Filename: NORMPLOT
********************************************************************************
********************************************************************************
Statistics for all datasets
(Q)QOPEN: file opened on unit 2 Status: UNKNOWN
Logical Name: HKLOUT Filename: native_sars_scala_p6522.mtz
HEADER INFORMATION FOR OUTPUT MTZ FILE ON INDEX 1
* Title:
native SARS michael robertson's raxis II data..
* Number of Datasets = 1
* Dataset ID, project/crystal name, dataset name, cell dimensions, wavelength:
1 Unspecified /
Unspecified
94.0378 94.0378 130.2772 90.0000 90.0000 120.0000
1.54180
* Number of Columns = 9
* Number of Reflections = 8750
* Missing value set to NaN in input mtz file
* Missing value set to NaN in output 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 :
1 1 1 1 1 1 1 1 1
* Cell Dimensions :
94.0378 94.0378 130.2772 90.0000 90.0000 120.0000
* Resolution Range :
0.00051 0.12780 ( 44.227 - 2.797 A )
* Sort Order :
1 2 3 4 5
* Space group = P6522 (number 179)
Number of observations read : 266171
Number of unique reflections read : 8802
Number of observations output : 8750
Number of outliers rejected : 468
Number of observations rejected on Emax limit : 0
Number of observations outside resolution limits : 0
(observations outside resolution limits are omitted from the output file)
Statistics below are accumulated from:- 8700 unique reflections, 147492 observations
(of which 46550 are fully recorded, 100942 are summed partials, 0 are scaled partials)
this excludes 50 good observations measured once only
Maximum number of parts in a partially recorded reflection: 5
6 partial sets with too many parts
6216 partial sets with total fraction too small
58 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
8.84 1.00 1.00 1.00 0.99 1.00 0.99 0.99 0.99 0.99 0.99 0.99 1.00 1.00 1.01 1.01 1.01 1.02 1.02
6.25 0.99 0.99 0.99 0.99 0.99 0.99 0.99 0.98 0.98 0.98 0.98 0.98 0.99 0.99 0.99 1.00 1.01 1.01
5.10 0.98 0.99 0.98 0.98 0.98 0.98 0.98 0.97 0.97 0.97 0.97 0.97 0.97 0.98 0.98 0.99 1.00 1.00
4.42 0.98 0.98 0.98 0.97 0.97 0.97 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.97 0.97 0.97 0.98 0.98
3.95 0.97 0.97 0.97 0.97 0.96 0.96 0.96 0.95 0.95 0.95 0.95 0.95 0.95 0.96 0.96 0.96 0.97 0.98
3.61 0.96 0.96 0.96 0.96 0.95 0.95 0.95 0.95 0.94 0.94 0.94 0.94 0.94 0.95 0.95 0.95 0.96 0.96
3.34 0.96 0.96 0.96 0.95 0.95 0.94 0.94 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.95 0.95 0.95
3.13 0.96 0.96 0.95 0.95 0.94 0.93 0.93 0.93 0.92 0.92 0.92 0.92 0.92 0.92 0.93 0.93 0.94 0.94
2.95 0.96 0.95 0.95 0.93 0.93 0.93 0.92 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.92 0.92 0.92 0.94
2.80 0.96 0.94 0.93 0.94 0.93 0.92 0.91 0.92 0.90 0.90 0.90 0.90 0.90 0.90 0.91 0.91 0.92 0.93
Overall 0.97 0.96 0.96 0.96 0.95 0.95 0.95 0.94 0.94 0.94 0.94 0.93 0.94 0.94 0.95 0.95 0.95 0.96
Rotation 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36
dmax
8.84 1.03 1.04 1.04 1.05 1.06 1.07 1.09 1.09 1.10 1.11 1.12 1.13 1.13 1.14 1.14 1.13 1.13 1.13
6.25 1.02 1.02 1.03 1.04 1.05 1.06 1.07 1.07 1.09 1.09 1.10 1.10 1.11 1.11 1.11 1.11 1.11 1.11
5.10 1.00 1.01 1.02 1.02 1.03 1.04 1.05 1.06 1.06 1.07 1.08 1.09 1.09 1.09 1.09 1.09 1.08 1.08
4.42 0.99 1.00 1.00 1.01 1.02 1.03 1.03 1.04 1.05 1.05 1.06 1.06 1.07 1.07 1.06 1.06 1.06 1.06
3.95 0.98 0.98 0.99 1.00 1.00 1.01 1.01 1.02 1.03 1.03 1.03 1.04 1.04 1.05 1.03 1.04 1.04 1.04
3.61 0.97 0.98 0.98 0.98 0.99 1.00 1.00 1.00 1.01 1.01 1.01 1.02 1.01 1.02 1.02 1.02 1.01 1.01
3.34 0.96 0.96 0.96 0.97 0.97 0.98 0.98 0.99 0.99 1.00 1.00 1.00 0.99 1.00 0.99 0.99 0.99 0.99
3.13 0.94 0.95 0.95 0.96 0.96 0.97 0.97 0.97 0.97 0.98 0.98 0.98 0.98 0.98 0.98 0.97 0.97 0.97
2.95 0.93 0.94 0.95 0.95 0.95 0.95 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.95 0.95 0.95
2.80 0.93 0.93 0.94 0.94 0.94 0.94 0.94 0.94 0.95 0.95 0.94 0.94 0.94 0.95 0.93 0.94 0.93 0.94
Overall 0.97 0.97 0.98 0.98 0.99 0.99 1.00 1.00 1.00 1.01 1.01 1.02 1.01 1.02 1.01 1.01 1.01 1.01
Rotation 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54
dmax
8.84 1.13 1.13 1.12 1.12 1.11 1.11 1.11 1.10 1.09 1.09 1.08 1.07 1.06 1.06 1.05 1.04 1.03 1.01
6.25 1.10 1.10 1.10 1.09 1.09 1.09 1.08 1.07 1.07 1.07 1.06 1.04 1.04 1.03 1.02 1.01 1.00 0.99
5.10 1.07 1.08 1.07 1.07 1.07 1.05 1.05 1.04 1.04 1.04 1.03 1.02 1.01 1.00 1.00 0.99 0.98 0.97
4.42 1.06 1.05 1.05 1.05 1.04 1.03 1.03 1.02 1.02 1.02 1.00 0.99 0.99 0.98 0.97 0.97 0.96 0.94
3.95 1.03 1.03 1.03 1.02 1.02 1.01 1.01 1.00 1.00 0.98 0.98 0.97 0.97 0.96 0.95 0.94 0.93 0.91
3.61 1.01 1.00 1.00 1.00 0.99 0.98 0.99 0.98 0.96 0.97 0.96 0.95 0.94 0.93 0.93 0.92 0.91 0.89
3.34 0.99 0.98 0.98 0.98 0.97 0.97 0.96 0.95 0.94 0.95 0.93 0.93 0.91 0.92 0.91 0.90 0.89 0.87
3.13 0.96 0.95 0.96 0.95 0.94 0.95 0.92 0.94 0.93 0.91 0.91 0.91 0.90 0.89 0.88 0.88 0.86 0.85
2.95 0.94 0.95 0.94 0.94 0.92 0.92 0.92 0.91 0.90 0.91 0.89 0.88 0.87 0.88 0.87 0.86 0.84 0.83
2.80 0.93 0.91 0.93 0.92 0.92 0.91 0.90 0.89 0.90 0.87 0.88 0.88 0.87 0.84 0.84 0.84 0.83 0.83
Overall 1.00 1.00 1.00 0.99 0.99 0.98 0.98 0.97 0.96 0.96 0.95 0.94 0.94 0.93 0.92 0.92 0.91 0.89
Rotation 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72
dmax
8.84 1.00 0.99 0.97 0.96 0.95 0.94 0.93 0.92 0.92 0.90 0.89 0.89 0.88 0.87 0.86 0.86 0.85 0.84
6.25 0.97 0.97 0.95 0.94 0.93 0.92 0.91 0.91 0.90 0.89 0.88 0.87 0.86 0.85 0.85 0.84 0.83 0.83
5.10 0.95 0.94 0.93 0.92 0.91 0.90 0.89 0.89 0.88 0.87 0.86 0.85 0.85 0.84 0.83 0.83 0.82 0.81
4.42 0.93 0.92 0.91 0.90 0.88 0.87 0.87 0.86 0.86 0.85 0.84 0.84 0.83 0.82 0.82 0.81 0.81 0.79
3.95 0.90 0.90 0.89 0.88 0.87 0.86 0.85 0.84 0.84 0.84 0.82 0.81 0.81 0.81 0.80 0.80 0.80 0.79
3.61 0.89 0.88 0.86 0.85 0.84 0.84 0.83 0.82 0.81 0.81 0.81 0.80 0.79 0.79 0.79 0.78 0.78 0.78
3.34 0.86 0.85 0.85 0.84 0.82 0.81 0.81 0.81 0.81 0.79 0.79 0.78 0.79 0.78 0.77 0.77 0.77 0.76
3.13 0.85 0.83 0.82 0.81 0.81 0.81 0.80 0.78 0.78 0.78 0.78 0.77 0.77 0.76 0.77 0.76 0.76 0.75
2.95 0.82 0.82 0.81 0.80 0.79 0.78 0.77 0.78 0.77 0.76 0.76 0.75 0.76 0.74 0.75 0.74 0.75 0.75
2.80 0.81 0.80 0.80 0.78 0.77 0.77 0.76 0.76 0.76 0.75 0.75 0.75 0.74 0.74 0.73 0.75 0.74 0.73
Overall 0.88 0.87 0.86 0.85 0.84 0.83 0.83 0.82 0.82 0.81 0.80 0.80 0.80 0.79 0.78 0.78 0.78 0.77
Rotation 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90
dmax
8.84 0.83 0.81 0.80 0.79 0.78 0.76 0.75 0.74 0.73 0.71 0.70 0.69 0.68 0.66 0.65 0.64 0.63 0.63
6.25 0.82 0.80 0.79 0.78 0.77 0.76 0.74 0.73 0.72 0.71 0.69 0.68 0.67 0.66 0.65 0.63 0.63 0.62
5.10 0.80 0.80 0.78 0.77 0.76 0.75 0.74 0.73 0.71 0.70 0.69 0.68 0.66 0.65 0.64 0.63 0.62 0.61
4.42 0.80 0.79 0.77 0.77 0.76 0.74 0.73 0.72 0.71 0.69 0.68 0.67 0.66 0.64 0.63 0.62 0.61 0.61
3.95 0.78 0.77 0.76 0.76 0.74 0.74 0.72 0.71 0.70 0.69 0.68 0.66 0.65 0.64 0.63 0.62 0.60 0.60
3.61 0.77 0.76 0.75 0.75 0.73 0.73 0.71 0.71 0.69 0.68 0.67 0.66 0.64 0.63 0.62 0.61 0.60 0.60
3.34 0.76 0.75 0.74 0.75 0.72 0.72 0.71 0.70 0.69 0.67 0.67 0.65 0.63 0.63 0.61 0.60 0.59 0.59
3.13 0.76 0.74 0.73 0.73 0.72 0.71 0.70 0.69 0.69 0.67 0.66 0.64 0.63 0.62 0.61 0.59 0.59 0.58
2.95 0.73 0.74 0.72 0.72 0.72 0.71 0.70 0.69 0.67 0.66 0.66 0.63 0.63 0.61 0.61 0.59 0.58 0.57
2.80 0.73 0.72 0.73 0.72 0.70 0.70 0.70 0.68 0.68 0.66 0.66 0.63 0.62 0.60 0.60 0.58 0.58 0.57
Overall 0.77 0.76 0.75 0.75 0.73 0.73 0.71 0.70 0.69 0.68 0.67 0.65 0.64 0.63 0.62 0.60 0.60 0.59
Rotation 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108
dmax
8.84 0.63 0.62 0.62 0.62 0.62 0.61 0.61 0.61 0.61 0.61 0.61 0.61 0.60 0.60 0.60 0.59 0.59 0.58
6.25 0.62 0.62 0.61 0.61 0.61 0.61 0.61 0.61 0.61 0.61 0.61 0.60 0.60 0.60 0.59 0.59 0.58 0.58
5.10 0.61 0.61 0.61 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.59 0.59 0.59 0.58 0.58
4.42 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.59 0.60 0.60 0.59 0.59 0.59 0.59 0.58 0.58 0.58 0.57
3.95 0.60 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.58 0.58 0.58 0.57 0.57
3.61 0.59 0.59 0.58 0.59 0.58 0.59 0.58 0.59 0.58 0.59 0.59 0.58 0.58 0.58 0.58 0.57 0.57 0.57
3.34 0.59 0.58 0.58 0.58 0.58 0.58 0.58 0.58 0.58 0.58 0.58 0.58 0.58 0.58 0.57 0.57 0.57 0.56
3.13 0.58 0.58 0.57 0.57 0.57 0.57 0.58 0.57 0.58 0.58 0.58 0.58 0.57 0.57 0.57 0.57 0.56 0.56
2.95 0.57 0.57 0.57 0.57 0.57 0.57 0.57 0.57 0.57 0.57 0.57 0.57 0.57 0.57 0.57 0.56 0.56 0.56
2.80 0.57 0.56 0.56 0.56 0.56 0.56 0.57 0.56 0.57 0.57 0.57 0.57 0.57 0.57 0.56 0.56 0.56 0.56
Overall 0.59 0.59 0.58 0.58 0.58 0.58 0.58 0.58 0.58 0.58 0.58 0.58 0.58 0.58 0.58 0.57 0.57 0.57
Rotation 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126
dmax
8.84 0.58 0.57 0.57 0.57 0.57 0.56 0.56 0.56 0.55 0.55 0.55 0.55 0.54 0.54 0.54 0.54 0.53 0.53
6.25 0.58 0.57 0.57 0.57 0.56 0.56 0.56 0.55 0.55 0.55 0.54 0.54 0.54 0.54 0.54 0.53 0.53 0.53
5.10 0.57 0.57 0.57 0.56 0.56 0.56 0.55 0.55 0.55 0.54 0.54 0.54 0.54 0.53 0.53 0.53 0.53 0.53
4.42 0.57 0.57 0.56 0.56 0.56 0.55 0.55 0.55 0.54 0.54 0.54 0.54 0.53 0.53 0.53 0.53 0.53 0.52
3.95 0.57 0.56 0.56 0.56 0.55 0.55 0.55 0.54 0.54 0.53 0.53 0.53 0.53 0.53 0.53 0.52 0.52 0.52
3.61 0.56 0.56 0.56 0.55 0.55 0.55 0.54 0.54 0.54 0.53 0.53 0.53 0.53 0.52 0.52 0.52 0.52 0.52
3.34 0.56 0.56 0.55 0.55 0.55 0.54 0.54 0.54 0.53 0.53 0.53 0.52 0.52 0.52 0.52 0.52 0.52 0.52
3.13 0.56 0.56 0.55 0.55 0.54 0.54 0.54 0.53 0.53 0.53 0.52 0.52 0.52 0.52 0.52 0.52 0.51 0.51
2.95 0.56 0.55 0.55 0.55 0.54 0.54 0.53 0.53 0.53 0.52 0.52 0.52 0.52 0.52 0.51 0.51 0.51 0.51
2.80 0.55 0.55 0.55 0.54 0.54 0.54 0.53 0.53 0.52 0.52 0.52 0.52 0.51 0.51 0.51 0.51 0.51 0.51
Overall 0.56 0.56 0.56 0.55 0.55 0.55 0.54 0.54 0.54 0.53 0.53 0.53 0.53 0.52 0.52 0.52 0.52 0.52
Rotation 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144
dmax
8.84 0.53 0.53 0.53 0.52 0.52 0.52 0.52 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.50 0.50 0.50 0.50
6.25 0.53 0.52 0.52 0.52 0.52 0.52 0.51 0.51 0.51 0.51 0.51 0.51 0.50 0.50 0.50 0.50 0.50 0.50
5.10 0.52 0.52 0.52 0.52 0.52 0.51 0.51 0.51 0.51 0.51 0.50 0.50 0.50 0.50 0.50 0.50 0.50 0.49
4.42 0.52 0.52 0.52 0.52 0.51 0.51 0.51 0.51 0.51 0.50 0.50 0.50 0.50 0.50 0.50 0.50 0.49 0.49
3.95 0.52 0.52 0.52 0.51 0.51 0.51 0.51 0.51 0.50 0.50 0.50 0.50 0.50 0.49 0.49 0.49 0.49 0.49
3.61 0.52 0.51 0.51 0.51 0.51 0.51 0.51 0.50 0.50 0.50 0.50 0.50 0.49 0.49 0.49 0.49 0.49 0.49
3.34 0.51 0.51 0.51 0.51 0.51 0.51 0.50 0.50 0.50 0.50 0.50 0.49 0.49 0.49 0.49 0.49 0.49 0.48
3.13 0.51 0.51 0.51 0.51 0.51 0.50 0.50 0.50 0.50 0.50 0.49 0.49 0.49 0.49 0.49 0.48 0.48 0.48
2.95 0.51 0.51 0.51 0.51 0.50 0.50 0.50 0.50 0.50 0.49 0.49 0.49 0.49 0.48 0.48 0.48 0.48 0.48
2.80 0.51 0.51 0.51 0.50 0.50 0.50 0.50 0.50 0.49 0.49 0.49 0.49 0.48 0.48 0.48 0.48 0.48 0.48
Overall 0.52 0.51 0.51 0.51 0.51 0.51 0.51 0.50 0.50 0.50 0.50 0.50 0.49 0.49 0.49 0.49 0.49 0.49
Rotation 145 146 147 148 149 150 151 152 153 154 155
dmax
8.84 0.50 0.50 0.50 0.49 0.49 0.49 0.49 0.49 0.49 0.48 0.48
6.25 0.50 0.49 0.49 0.49 0.49 0.49 0.49 0.48 0.48 0.48 0.48
5.10 0.49 0.49 0.49 0.49 0.49 0.48 0.48 0.48 0.48 0.48 0.48
4.42 0.49 0.49 0.49 0.48 0.48 0.48 0.48 0.48 0.48 0.48 0.48
3.95 0.49 0.49 0.48 0.48 0.48 0.48 0.48 0.48 0.48 0.48 0.48
3.61 0.48 0.48 0.48 0.48 0.48 0.48 0.48 0.47 0.47 0.47 0.47
3.34 0.48 0.48 0.48 0.48 0.47 0.47 0.47 0.47 0.47 0.47 0.47
3.13 0.48 0.48 0.48 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47
2.95 0.48 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47
2.80 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47
Overall 0.48 0.48 0.48 0.48 0.48 0.48 0.48 0.47 0.47 0.47 0.47
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 0.713 0.7384 0.7965 147542 468
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.
RFACTORS in this table are the differences from Mn(Imean),
but in later tables RFACTORS are differences from Mn(I+),Mn(I-).
NFR,NPR count those (mixed & unmixed sets) included in SIGMA
NR those in SIGM0 and RFACTOR
(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 1017.4 117.6 46550 100942 117.6 8.65 0.075 147492 468 0 0.003
Mn(Imean) SIGMA NFR NPR SIGM0 Imean/SIGM0 Rfactor NR NBREJ NBRJM FracRejtd
================================================================================
Rmerge against resolution for each run (deviation from mean I+ or I-)
Overall 0.075 0.075
Run1 AllRun
Rcum :- R-factor up to this range,
Ranom :- Sum |Mn(I+) - Mn(I-)| / Sum (Mn(I+) + Mn(I-))
Rfull :- R-factor 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 relative to Mn(I))
______________________________________________________________
Overall: 0.075 0.065 0.075 0.000 0 1017. 117.6 8.7 91. 39.1 147492 8700 1860 -0.033 97046
Rfac 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 relative to Mn(I))
______________________________________________________________
Overall 0.075 0.065 0.000 0 1017. 117.6 8.7 91.2 147492 8700 1860 -0.033 97046 -33.2
Rfac Rfull Ranom Nanom Av_I SIGMA I/Sigma sd Nmeas Nref Ncent FRCBIAS Nbias Abs.BIAS
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 95 190 285 380 475 570 665 760 855 950 1045 1140 1235 1330 1425 1520 1615 1710 1805
Ydet
95 0 0 0 0 0 0 0 6 5 6 6 7 0 0 0 0 0 0 0 0
190 0 0 0 0 1 5 7 7 8 8 7 7 7 7 0 0 0 0 0 0
285 0 0 0 5 5 6 7 9 13 13 10 11 7 6 7 7 0 0 0 0
380 0 0 6 6 8 8 11 13 15 15 14 12 10 8 7 6 7 0 0 0
475 0 0 6 7 10 10 13 15 12 13 10 12 14 10 9 7 6 0 0 0
570 0 7 6 10 13 13 13 13 9 11 10 12 22 18 13 9 6 8 0 0
665 0 8 9 13 12 9 24 21 13 11 13 25 37 32 14 12 8 6 0 0
760 19 10 15 16 12 10 23 15 12 11 11 21 37 42 31 17 14 7 2 0
855 9 14 40 21 17 10 13 14 11 15 12 16 25 37 29 22 38 14 13 0
950 0 178 135 113 46 22 17 14 19 73 22 13 18 19 29 69 49 87 0 0
1045 6 23 35 21 14 13 17 13 13 27 12 15 17 14 12 21 33 13 7 0
1140 9 9 12 14 16 13 15 12 11 11 9 12 16 11 10 15 10 8 3 0
1235 0 8 9 14 20 22 20 18 17 19 17 15 17 15 16 17 8 8 0 0
1330 0 6 8 13 22 33 23 18 23 19 15 15 15 22 21 15 8 11 0 0
1425 0 0 6 9 19 22 20 16 16 11 10 12 15 19 17 10 6 0 0 0
1520 0 0 4 6 9 14 12 11 11 10 11 11 12 14 9 7 6 0 0 0
1615 0 0 0 5 6 8 7 10 9 9 8 8 8 7 6 4 0 0 0 0
1710 0 0 0 0 4 6 7 7 7 7 7 7 7 6 8 0 0 0 0 0
1805 0 0 0 0 0 0 5 7 6 6 6 7 5 0 0 0 0 0 0 0
1900 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 95 190 285 380 475 570 665 760 855 950 1045 1140 1235 1330 1425 1520 1615 1710 1805
Ydet
95 0 0 0 0 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0
190 0 0 0 0 -4 0 -1 -1 -2 -3 -2 0 0 1 0 0 0 0 0 0
285 0 0 0 0 0 1 -1 -3 -4 -4 -2 -2 -1 1 1 2 0 0 0 0
380 0 0 0 1 1 1 -2 -4 -5 -5 -3 -2 -1 2 1 1 -3 0 0 0
475 0 0 0 2 3 2 -2 -4 -4 -4 -2 -2 -1 1 3 2 1 0 0 0
570 0 1 1 3 5 4 -1 -4 0 -1 0 -2 -3 1 2 3 1 0 0 0
665 0 0 0 0 1 2 -7 -5 -2 0 -2 -7 -9 -4 -3 0 0 0 0 0
760 -7 -3 -4 -2 -2 1 -7 -5 -4 -3 -3 -7 -12 -8 -8 -4 -5 -2 -5 0
855 -4 -5 -14 -7 -6 0 -1 -2 -5 -3 -3 -4 -5 -8 -11 -10 -13 -5 0 0
950 0 -42 -32 -28 -16 -8 -1 -1 -3 -1 2 3 0 -3 -10 -22 -18 -27 0 0
1045 0 -6 -13 -6 -2 5 4 3 1 5 3 6 6 3 -1 -6 -10 -6 -2 0
1140 5 -2 -4 -1 2 4 1 3 3 4 2 2 0 5 2 0 0 0 6 0
1235 0 1 0 4 7 10 2 2 5 7 5 1 -1 6 6 4 2 1 0 0
1330 0 1 2 6 8 12 9 8 9 8 6 6 5 10 8 6 3 3 0 0
1425 0 0 1 4 7 8 7 6 6 3 2 3 4 7 7 4 1 0 0 0
1520 0 0 1 2 4 6 4 3 2 0 0 2 3 5 4 2 3 0 0 0
1615 0 0 0 2 2 2 1 1 1 -1 0 0 1 2 2 0 0 0 0 0
1710 0 0 0 0 5 1 0 0 0 -1 -1 0 0 0 5 0 0 0 0 0
1805 0 0 0 0 0 0 -1 0 0 0 0 -1 4 0 0 0 0 0 0 0
1900 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 95 190 285 380 475 570 665 760 855 950 1045 1140 1235 1330 1425 1520 1615 1710 1805
Ydet
95 0 0 0 0 0 0 0 117 328 887 321 114 0 0 0 0 0 0 0 0
190 0 0 0 0 1 240 623 851 885 1807 912 884 679 230 0 0 0 0 0 0
285 0 0 0 20 447 755 854 897 939 1936 947 924 884 829 482 29 0 0 0 0
380 0 0 13 468 696 796 845 908 929 1886 924 907 866 808 754 488 12 0 0 0
475 0 0 293 617 700 743 799 830 862 1769 868 829 790 756 690 647 291 0 0 0
570 0 74 490 568 616 665 719 744 776 1545 764 741 700 657 601 563 495 62 0 0
665 0 220 402 461 512 547 579 618 643 1298 636 603 574 523 495 459 412 204 0 0
760 3 242 319 342 379 420 445 461 470 953 470 463 430 386 366 340 314 251 1 0
855 20 148 180 206 236 260 281 286 257 494 255 277 274 237 226 216 175 138 15 0
950 0 2 7 41 79 106 138 139 101 144 98 131 129 102 76 32 6 4 0 0
1045 16 127 160 192 219 240 260 259 232 441 224 268 258 234 214 189 156 117 13 0
1140 2 251 304 326 362 400 419 449 443 904 458 440 428 387 361 324 281 238 2 0
1235 0 241 410 454 483 534 572 603 621 1247 623 596 584 531 484 447 397 204 0 0
1330 0 103 493 550 600 642 694 729 748 1522 744 731 684 642 587 537 463 88 0 0
1425 0 0 373 629 679 723 775 828 840 1735 843 810 769 739 697 621 339 0 0 0
1520 0 0 27 543 733 798 846 866 899 1847 905 877 846 794 732 541 17 0 0 0
1615 0 0 0 61 577 800 851 892 913 1853 921 909 855 813 551 40 0 0 0 0
1710 0 0 0 0 9 360 800 908 937 1887 935 900 766 336 7 0 0 0 0 0
1805 0 0 0 0 0 0 18 251 462 1169 460 238 13 0 0 0 0 0 0 0
1900 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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 acentrics 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-, Rmeas0 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 Rfactor
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 147542 8750 1871 97.7 97.7 16.9 0.0 0.0 0.077 0.077 0.075 0.096 0.096
Nmeas Nref Ncent %poss Cm%poss Mlplcty AnomCmpl AnomFrc Rmeas Rmeas0 (Rsym) PCV PCV0
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 1.28176 0.00000 0.02000 1.31238 0.00000 0.02000
TOTALS:
0 -119. 28565. 1998. 46550 -0.13 1.11 1987. 100942 0.13 1.12
Range Imin Imax Irms Number MeanFull SigmaFull Irms Number MeanPart SigmaPartial
Fully_recordeds Partially_recordeds
For all REFLECTIONS, histogram of mean fractional
deviations: FULLYS first and then PARTIALS
DEL(I)/SD NUMBER in bin with upper limit DEL(I)/SD as shown
-5.0 %
-4.5 0 85
-4.0 0 70
-3.5 0 141
-3.0 1 265 *
-2.5 1 498 **
-2.0 2 1097 *****
-1.5 5 2279 ***********
-1.0 9 4306 *********************
-0.5 15 7165 ***********************************
0.0 20 9357 **********************************************
0.5 19 8867 ********************************************
1.0 13 6215 ******************************
1.5 7 3419 *****************
2.0 3 1562 *******
2.5 1 674 ***
3.0 1 314 *
3.5 0 122
4.0 0 70
4.5 0 18
5.0 0 14
5.5 0 12
-5.0 %
-4.5 0 146
-4.0 0 117
-3.5 0 187
-3.0 0 336 *
-2.5 1 612 ***
-2.0 1 1455 *******
-1.5 3 3176 ***************
-1.0 7 7118 ***********************************
-0.5 13 13183 *****************************************************************
0.0 19 18845 *********************************************************************************************
0.5 20 20178 ****************************************************************************************************
1.0 16 16015 *******************************************************************************
1.5 10 9875 *************************************************
2.0 5 5329 **************************
2.5 2 2355 ***********
3.0 1 1112 *****
3.5 0 474 **
4.0 0 210 *
4.5 0 104
5.0 0 50
5.5 0 65
Analysis of total fraction for partials:
1) rejected (unmatched) partials
2) accepted partials with consistent MPART flags
3) accepted partials with inconsistent MPART flags
Partiality N1 N2 N3
0.00 0.05 1357 0 0
0.05 0.10 194 1 0
0.10 0.15 191 1 0
0.15 0.20 136 3 0
0.20 0.25 133 4 0
0.25 0.30 139 1 0
0.30 0.35 116 11 0
0.35 0.40 104 4 0
0.40 0.45 99 4 0
0.45 0.50 102 7 0
0.50 0.55 116 5 0
0.55 0.60 153 9 0
0.60 0.65 201 5 0
0.65 0.70 245 4 0
0.70 0.71 55 0 0
0.71 0.72 59 0 0
0.72 0.73 58 1 0
0.73 0.74 49 0 0
0.74 0.75 73 1 0
0.75 0.76 69 4 0
0.76 0.77 84 4 0
0.77 0.78 71 1 0
0.78 0.79 83 5 0
0.79 0.80 79 3 0
0.80 0.81 94 11 0
0.81 0.82 96 29 0
0.82 0.83 108 26 0
0.83 0.84 94 17 0
0.84 0.85 126 25 0
0.85 0.86 105 19 0
0.86 0.87 135 40 0
0.87 0.88 154 26 0
0.88 0.89 153 24 0
0.89 0.90 158 25 0
0.90 0.91 172 30 0
0.91 0.92 177 35 0
0.92 0.93 218 62 0
0.93 0.94 198 90 0
0.94 0.95 262 188 0
0.95 0.96 0 631 312
0.96 0.97 0 1305 353
0.97 0.98 0 3904 504
0.98 0.99 0 10415 643
0.99 1.00 0 25868 2242
1.00 1.01 0 33921 337
1.01 1.02 0 10936 177
1.02 1.03 0 5317 95
1.03 1.04 2 1771 37
1.04 1.05 0 558 23
1.05 1.06 9 312 0
1.06 1.07 2 112 0
1.07 1.08 0 93 0
1.08 1.09 2 45 0
1.09 1.10 1 25 0
1.10 1.11 1 35 0
1.11 1.12 3 42 0
1.12 1.13 0 30 0
1.13 1.14 2 20 0
1.14 1.15 3 24 0
1.15 1.16 2 26 0
1.16 1.17 2 18 0
1.17 1.18 1 8 0
1.18 1.19 2 3 0
1.19 1.20 2 11 0
1.20 1.25 6 19 0
1.25 1.30 4 6 0
1.30 1.35 1 5 0
1.35 1.40 19 61 0
Histogram of number of parts in accepted summed partials
1 2 3 4 5
3290 87602 7702 1757 618
================================================
Normal probability analysis, by run & partiality
====== Run number: 1, fulls ======
Number Slope Intercept
All data: 46678 1.175 -0.141
Data within expected delta 0.90: 29494 0.987 -0.110
====== Run number: 1, summed partials ======
Number Slope Intercept
All data: 101282 1.248 0.166
Data within expected delta 0.90: 63998 0.995 0.133
====== Run number: 1, fulls against fulls only ======
Number Slope Intercept
All data: 46159 1.158 0.005
Data within expected delta 0.90: 29167 0.981 0.013
==========================================
Final assessment of SDcorrection multipliers
Run Fulls Partials
SdFac_used _corrected _fullsonly SdFac_used _corrected
1 1.2818 1.2657 1.2572 1.3124 1.3056
Harvest: Cant mkdir HARVESTHOME/DepositFiles/Unspecified - no deposit file created
Scala: ** Normal termination **
Times: User: 39.5s System: 1.1s Elapsed: 0:41