Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1 Å / Relative weight: 1
Reflection
Redundancy: 13.3 % / Number: 122549 / Rmerge(I) obs: 0.143 / Χ2: 1 / D res high: 2.25 Å / D res low: 50 Å / Num. obs: 9244 / % possible obs: 98.4
Diffraction reflection shell
Highest resolution (Å)
Lowest resolution (Å)
% possible obs (%)
ID
Rmerge(I) obs
Chi squared
Redundancy
4.85
50
99.7
1
0.084
0.999
13.3
3.85
4.85
94.5
1
0.096
0.998
12.9
3.36
3.85
96.8
1
0.16
0.995
11.5
3.05
3.36
100
1
0.112
0.997
14.4
2.83
3.05
100
1
0.141
0.992
14.5
2.67
2.83
100
1
0.201
0.993
14.5
2.53
2.67
100
1
0.313
1.007
14.3
2.42
2.53
100
1
0.286
1.007
14
2.33
2.42
99.8
1
0.337
0.992
12.7
2.25
2.33
93.6
1
0.503
1.005
10.4
Reflection
Resolution: 1.8→50 Å / Num. obs: 17809 / % possible obs: 96.4 % / Redundancy: 12.3 % / Rmerge(I) obs: 0.104 / Χ2: 1.004 / Net I/σ(I): 18.6
Reflection shell
Diffraction-ID: 1 / Rejects: _
Resolution (Å)
Redundancy (%)
Rmerge(I) obs
Num. unique all
Χ2
% possible all
1.8-1.86
14.4
0.287
1815
1
99.9
1.86-1.94
8
0.406
1584
1.005
87.7
1.94-2.03
13.2
0.239
1811
1.003
99.9
2.03-2.13
11.3
0.191
1832
1.005
100
2.13-2.27
11.7
0.145
1660
1.008
91
2.27-2.44
13.6
0.124
1837
1.005
99.6
2.44-2.69
13.4
0.118
1845
1.006
99.9
2.69-3.08
13.9
0.11
1845
1.007
99.9
3.08-3.88
10.3
0.087
1707
0.997
91
3.88-50
12.6
0.071
1873
1
94.9
-
Processing
Software
Name
Version
Classification
NB
DENZO
datareduction
SCALEPACK
datascaling
REFMAC
5.7.0032
refinement
PDB_EXTRACT
3.14
dataextraction
HKL-2000
datacollection
Refinement
Method to determine structure: SAD / Resolution: 1.8→19.35 Å / Cor.coef. Fo:Fc: 0.956 / Cor.coef. Fo:Fc free: 0.938 / SU B: 4.847 / SU ML: 0.079 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.119 / ESU R Free: 0.115 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES: RESIDUAL ONLY
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2163
908
5.1 %
RANDOM
Rwork
0.1828
-
-
-
obs
0.1845
17659
96.1 %
-
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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