Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.918007 Å / Relative weight: 1
Reflection
Resolution: 2.97→121 Å / Num. obs: 101917 / % possible obs: 97.5 % / Redundancy: 3.49 % / Rmerge(I) obs: 0.091 / Net I/σ(I): 11.92
Reflection shell
Resolution: 2.97→3.17 Å / Redundancy: 3.54 % / Rmerge(I) obs: 0.486 / Mean I/σ(I) obs: 2.2 / % possible all: 91.8
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Processing
Software
Name
Version
Classification
REFMAC
5.7.0029
refinement
XDS
datareduction
XDS
datascaling
MOLREP
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.97→39.97 Å / Cor.coef. Fo:Fc: 0.905 / Cor.coef. Fo:Fc free: 0.838 / SU B: 24.371 / SU ML: 0.433 / Cross valid method: THROUGHOUT / ESU R Free: 0.505 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.311
5097
5 %
RANDOM
Rwork
0.238
-
-
-
obs
0.242
96800
97.1 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK