Monochromator: SAGITALLY FOCUSED Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9792 Å / Relative weight: 1
Reflection
Resolution: 1.55→50 Å / Num. obs: 28797 / % possible obs: 99.8 % / Redundancy: 13.5 % / Biso Wilson estimate: 11.97 Å2 / Rpim(I) all: 0.028 / Net I/σ(I): 29.8
Reflection shell
Resolution: 1.55→1.58 Å / Mean I/σ(I) obs: 2.2 / Num. unique obs: 1396 / Rpim(I) all: 0.51 / % possible all: 99.8
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0230
refinement
Coot
modelbuilding
HKL-3000
datascaling
AutoSol
phasing
Refinement
Method to determine structure: SAD / Resolution: 1.55→46.83 Å / Cor.coef. Fo:Fc: 0.965 / Cor.coef. Fo:Fc free: 0.952 / SU B: 1.764 / SU ML: 0.059 / Cross valid method: THROUGHOUT / ESU R: 0.089 / ESU R Free: 0.088 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.19278
1868
6.8 %
RANDOM
Rwork
0.15915
-
-
-
obs
0.16145
25729
96.32 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å