Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97949 Å / Relative weight: 1
Reflection
Resolution: 2→47.64 Å / Num. obs: 41606 / % possible obs: 98 % / Redundancy: 4.4 % / Rmerge(I) obs: 0.207 / Rsym value: 0.163 / Net I/σ(I): 6.4
Reflection shell
Resolution: 2→2.05 Å / Redundancy: 4.4 % / Rmerge(I) obs: 1.79 / Mean I/σ(I) obs: 0.9 / CC1/2: 0.368 / % possible all: 96.8
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0151
refinement
XDS
datareduction
Aimless
datascaling
PHASER
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT Starting model: SAD model Resolution: 2→47.64 Å / Cor.coef. Fo:Fc: 0.965 / Cor.coef. Fo:Fc free: 0.949 / SU B: 6.225 / SU ML: 0.151 / Cross valid method: THROUGHOUT / ESU R: 0.158 / ESU R Free: 0.146 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.22143
1960
4.7 %
RANDOM
Rwork
0.18328
-
-
-
obs
0.1851
39645
98.01 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å