Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.99987 Å / Relative weight: 1
Reflection
Resolution: 2.05→90 Å / Num. obs: 9222 / % possible obs: 99.6 % / Observed criterion σ(I): 0 / Redundancy: 14.6 % / Biso Wilson estimate: 48.88 Å2 / Rmerge(I) obs: 0.038 / Net I/σ(I): 35.76
Reflection shell
Resolution: 2.05→2.1 Å / Rmerge(I) obs: 0.593 / Mean I/σ(I) obs: 4.09 / % possible all: 99.9
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Processing
Software
Name
Version
Classification
XDS
datareduction
SCALA
datascaling
Auto-Rickshaw
phasing
REFMAC
5.8.0073
refinement
Auto-Rickshaw
phasing
Auto-Rickshaw
phasing
Auto-Rickshaw
phasing
Auto-Rickshaw
phasing
Refinement
Method to determine structure: SAD / Resolution: 2.05→90 Å / Cor.coef. Fo:Fc: 0.975 / Cor.coef. Fo:Fc free: 0.966 / SU B: 12.343 / SU ML: 0.14 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.16 / ESU R Free: 0.149 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.223
460
5 %
RANDOM
Rwork
0.182
-
-
-
obs
0.185
8762
99.6 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å