Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1 Å / Relative weight: 1
Reflection
Resolution: 2.1→50 Å / Num. obs: 106951 / % possible obs: 97.6 % / Redundancy: 3.5 % / Net I/σ(I): 21.6
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0103
refinement
HKL-2000
datareduction
HKL-2000
datascaling
autoSHARP
phasing
Refinement
Method to determine structure: MIR / Resolution: 2.1→50 Å / Cor.coef. Fo:Fc: 0.958 / Cor.coef. Fo:Fc free: 0.94 / SU B: 9.503 / SU ML: 0.126 / Cross valid method: THROUGHOUT / ESU R: 0.195 / ESU R Free: 0.169 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.23057
5249
4.9 %
RANDOM
Rwork
0.19431
-
-
-
obs
0.19615
101240
97.43 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å