Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97949 Å / Relative weight: 1
Reflection
Resolution: 2→50 Å / Num. obs: 35383 / % possible obs: 100 % / Observed criterion σ(I): 8 / Redundancy: 11 % / Rmerge(I) obs: 0.08 / Net I/σ(I): 44
Reflection shell
Resolution: 2→2.07 Å / Redundancy: 11 % / Rmerge(I) obs: 0.29 / Mean I/σ(I) obs: 8.6 / % possible all: 100
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Processing
Software
Name
Version
Classification
REFMAC
5.2.0005
refinement
HKL-2000
datareduction
HKL-2000
datascaling
SOLVE
phasing
Refinement
Method to determine structure: SAD Starting model: NONE Resolution: 2→28.52 Å / Cor.coef. Fo:Fc: 0.955 / Cor.coef. Fo:Fc free: 0.939 / SU B: 4.098 / SU ML: 0.113 / Cross valid method: THROUGHOUT / ESU R: 0.171 / ESU R Free: 0.151 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.223
918
5.2 %
RANDOM
Rwork
0.189
-
-
-
obs
0.191
16842
100 %
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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