Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9793 Å / Relative weight: 1
Reflection
Resolution: 1.87→20 Å / Num. obs: 171482 / % possible obs: 99.4 % / Redundancy: 5.2 % / Net I/σ(I): 11.3
Reflection shell
Resolution: 1.87→1.97 Å
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0103
refinement
XDS
datareduction
SCALA
datascaling
MOLREP
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.87→20 Å / Cor.coef. Fo:Fc: 0.955 / Cor.coef. Fo:Fc free: 0.941 / SU B: 3.496 / SU ML: 0.099 / Cross valid method: THROUGHOUT / ESU R: 0.136 / ESU R Free: 0.125 Details: SF FILE CONTAINS FRIEDEL PAIRS UNDER I/F_MINUS AND I/F_PLUS COLUMNS. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.22222
8559
5 %
RANDOM
Rwork
0.19527
-
-
-
obs
0.19663
162895
99.34 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å