Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9778 Å / Relative weight: 1
Reflection
Resolution: 1.67→30 Å / Num. obs: 31492 / % possible obs: 98.6 % / Observed criterion σ(I): 2 / Redundancy: 8.3 % / Biso Wilson estimate: 26.8 Å2 / Rmerge(I) obs: 0.09 / Net I/σ(I): 19.4
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Processing
Software
Name
Version
Classification
REFMAC
5.5.0109
refinement
HKL-2000
datareduction
HKL-2000
datascaling
Refinement
Method to determine structure: OTHER Starting model: NONE Resolution: 1.67→30 Å / Cor.coef. Fo:Fc: 0.971 / Cor.coef. Fo:Fc free: 0.958 / SU B: 4.232 / SU ML: 0.063 / Cross valid method: THROUGHOUT / ESU R: 0.091 / ESU R Free: 0.094 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.21536
1038
3.2 %
RANDOM
Rwork
0.17942
-
-
-
obs
0.18051
31492
98.56 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK