Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.979 Å / Relative weight: 1
Reflection
Resolution: 2.59→36 Å / Num. obs: 44061 / % possible obs: 99.9 % / Redundancy: 7.8 % / Rsym value: 0.06 / Net I/σ(I): 31.1
Reflection shell
Resolution: 2.6→2.66 Å / Redundancy: 7.8 % / Rmerge(I) obs: 0.18 / Mean I/σ(I) obs: 10.9 / % possible all: 99.8
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Processing
Software
Name
Version
Classification
REFMAC
5.7.0032
refinement
HKL-2000
datascaling
SHELX
phasing
Refinement
Method to determine structure: SAD / Resolution: 2.59→36 Å / Cor.coef. Fo:Fc: 0.941 / Cor.coef. Fo:Fc free: 0.915 / SU B: 10.145 / SU ML: 0.142 / Cross valid method: THROUGHOUT / ESU R: 0.542 / ESU R Free: 0.278 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.23104
2208
5 %
RANDOM
Rwork
0.18873
-
-
-
obs
0.19083
41741
98.82 %
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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