Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9796 Å / Relative weight: 1
Reflection
Resolution: 1.64→98.4 Å / % possible obs: 95.1 % / Redundancy: 11.8 % / Net I/σ(I): 15.5
Reflection shell
Resolution: 1.64→1.68 Å / Rmerge(I) obs: 0.2 / Mean I/σ(I) obs: 1.2 / % possible all: 90.5
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0135
refinement
XDS
datareduction
XDS
datascaling
SHELXDE
phasing
Refinement
Method to determine structure: SAD / Resolution: 1.64→98.04 Å / Cor.coef. Fo:Fc: 0.951 / Cor.coef. Fo:Fc free: 0.939 / SU B: 3.044 / SU ML: 0.055 / Cross valid method: THROUGHOUT / ESU R: 0.026 / ESU R Free: 0.024 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.222
7305
5 %
RANDOM
Rwork
0.192
-
-
-
obs
0.194
137670
85.8 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å