Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.99987 Å / Relative weight: 1
Reflection
Resolution: 2→48.812 Å / Num. obs: 91103 / % possible obs: 98.6 % / Redundancy: 7.72 % / Rmerge(I) obs: 0.09 / Net I/σ(I): 15.59
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0158
refinement
XDS
datareduction
XSCALE
datascaling
MOLREP
phasing
Refinement
Resolution: 2→48.81 Å / Cor.coef. Fo:Fc: 0.966 / Cor.coef. Fo:Fc free: 0.946 / SU B: 4.306 / SU ML: 0.114 / Cross valid method: THROUGHOUT / ESU R: 0.16 / ESU R Free: 0.147 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.20422
4556
5 %
RANDOM
Rwork
0.15773
-
-
-
obs
0.16004
86547
98.61 %
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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