Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9 Å / Relative weight: 1
Reflection
Resolution: 1.1→39 Å / Num. obs: 48335 / % possible obs: 100 % / Observed criterion σ(I): 2.9 / Redundancy: 13.4 % / Rmerge(I) obs: 0.09 / Net I/σ(I): 17.81
Reflection shell
Resolution: 1.1→1.16 Å / Redundancy: 8.8 % / Rmerge(I) obs: 0.59 / Mean I/σ(I) obs: 2.9 / % possible all: 99.9
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Processing
Software
Name
Version
Classification
REFMAC
5.6.0116
refinement
MOLREP
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.1→34.12 Å / Cor.coef. Fo:Fc: 0.966 / Cor.coef. Fo:Fc free: 0.966 / SU B: 1.123 / SU ML: 0.027 / Cross valid method: THROUGHOUT / ESU R: 0.038 / ESU R Free: 0.037 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES REFINED INDIVIDUALLY
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.20768
2441
5.1 %
RANDOM
Rwork
0.18545
-
-
-
obs
0.18654
45811
99.93 %
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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: BABINET MODEL WITH MASK