Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.92 Å / Relative weight: 1
Reflection
Resolution: 1.45→29.39 Å / Num. obs: 47830 / % possible obs: 99.9 % / Redundancy: 13 % / Biso Wilson estimate: 19.304 Å2 / Rmerge(I) obs: 0.084 / Rsym value: 0.024 / Net I/σ(I): 15
Reflection shell
Resolution: 1.45→1.53 Å / Redundancy: 13.2 % / Rmerge(I) obs: 1.005 / Mean I/σ(I) obs: 2.6 / % possible all: 99.8
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0151
refinement
XDS
datareduction
SCALA
datascaling
SHELXDE
phasing
Refinement
Method to determine structure: SAD / Resolution: 1.45→29.39 Å / Cor.coef. Fo:Fc: 0.969 / Cor.coef. Fo:Fc free: 0.96 / SU B: 3.002 / SU ML: 0.051 / Cross valid method: THROUGHOUT / ESU R: 0.077 / ESU R Free: 0.069 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.20705
2378
5 %
RANDOM
Rwork
0.17099
-
-
-
obs
0.17283
45389
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