Monochromator: Si(111) double crystal / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97903 Å / Relative weight: 1
Reflection
Resolution: 3.05→50 Å / Num. obs: 27538 / % possible obs: 99.7 % / Redundancy: 5.2 % / Rmerge(I) obs: 0.11 / Χ2: 0.991 / Net I/av σ(I): 13.103 / Net I/σ(I): 11.1 / Num. measured all: 142294
Reflection shell
Diffraction-ID: 1 / Rejects: _
Resolution (Å)
Redundancy (%)
Rmerge(I) obs
Num. unique all
Χ2
% possible all
3.05-3.08
5.2
0.851
667
0.772
100
3.08-3.1
5.3
0.817
663
0.75
100
3.1-3.13
5.2
0.735
713
0.822
100
3.13-3.16
5.3
0.595
677
0.848
100
3.16-3.19
5.3
0.479
690
0.901
100
3.19-3.22
5.2
0.511
672
0.926
100
3.22-3.25
5.2
0.32
693
1.071
99.9
3.25-3.29
5.3
0.242
677
1.029
100
3.29-3.32
5.2
0.248
695
1.036
100
3.32-3.36
5.3
0.302
650
1.09
100
3.36-3.4
5.2
0.277
713
0.996
100
3.4-3.43
5.3
0.257
694
1.029
100
3.43-3.48
5.2
0.229
658
1.042
100
3.48-3.52
5.3
0.21
687
0.978
100
3.52-3.57
5.2
0.194
700
0.966
100
3.57-3.62
5.3
0.189
680
1.024
100
3.62-3.67
5.3
0.182
684
0.974
100
3.67-3.72
5.2
0.165
664
1.007
99.8
3.72-3.78
5.3
0.148
705
1.062
99.9
3.78-3.84
5.3
0.138
689
1.07
99.9
3.84-3.91
5.2
0.127
687
1.102
100
3.91-3.98
5.2
0.119
676
1.067
99.9
3.98-4.06
5.3
0.112
697
1.037
100
4.06-4.14
5.2
0.106
674
1.009
99.9
4.14-4.23
5.2
0.097
689
0.973
100
4.23-4.33
5.2
0.096
688
0.997
99.9
4.33-4.44
5.2
0.091
702
1.018
100
4.44-4.56
5.2
0.09
669
1.045
100
4.56-4.69
5.2
0.086
714
0.96
100
4.69-4.84
5.2
0.084
683
0.979
100
4.84-5.01
5.2
0.088
674
1.021
100
5.01-5.21
5.1
0.084
711
0.884
100
5.21-5.45
5.1
0.086
694
0.979
100
5.45-5.74
5.1
0.091
690
1.024
100
5.74-6.1
5.1
0.088
704
0.972
100
6.1-6.57
5.1
0.086
707
0.992
100
6.57-7.23
5
0.083
695
0.898
100
7.23-8.27
4.9
0.088
717
1.009
99.9
8.27-10.4
4.7
0.091
712
1.113
98.6
10.4-50
4.1
0.095
684
1.276
90.1
-
Processing
Software
Name
Version
Classification
SCALEPACK
datascaling
REFMAC
5.7.0029
refinement
PDB_EXTRACT
3.15
dataextraction
HKL-3000
datareduction
HKL-3000
phasing
Coot
modelbuilding
SBC-Collect
datacollection
Refinement
Method to determine structure: SAD / Resolution: 3.06→49.2 Å / Cor.coef. Fo:Fc: 0.924 / Cor.coef. Fo:Fc free: 0.901 / SU B: 12.797 / SU ML: 0.22 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.529 / ESU R Free: 0.31 Stereochemistry target values: MAXIMUM LIKELIHOOD WITH PHASES Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : REFINED INDIVIDUALLY
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2299
1349
5 %
RANDOM
Rwork
0.1996
-
-
-
obs
0.2011
25711
97.76 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
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