Monochromator: SI(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97915 Å / Relative weight: 1
Reflection
Resolution: 2.28→30 Å / Num. obs: 21336 / % possible obs: 100 % / Observed criterion σ(I): -3 / Redundancy: 8 % / Rmerge(I) obs: 0.095 / Net I/σ(I): 23.65
Reflection shell
Resolution: 2.28→2.32 Å / Redundancy: 8.1 % / Rmerge(I) obs: 0.977 / Mean I/σ(I) obs: 2.31 / % possible all: 100
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0073
refinement
HKL-3000
datareduction
HKL-3000
datascaling
HKL-3000
phasing
Refinement
Method to determine structure: SAD / Resolution: 2.28→29.1 Å / Cor.coef. Fo:Fc: 0.959 / Cor.coef. Fo:Fc free: 0.935 / SU B: 13.095 / SU ML: 0.173 / Cross valid method: THROUGHOUT / ESU R: 0.307 / ESU R Free: 0.222 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.23263
1095
5.1 %
RANDOM
Rwork
0.18394
-
-
-
obs
0.18634
20169
99.42 %
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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