Monochromator: Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1 Å / Relative weight: 1
Reflection
Resolution: 2.8→46.46 Å / Num. obs: 21613 / % possible obs: 99.94 % / Redundancy: 9 % / CC1/2: 0.996 / Rmerge(I) obs: 0.1879 / Net I/σ(I): 10.18
Reflection shell
Resolution: 2.802→2.901 Å / Redundancy: 4.6 % / Mean I/σ(I) obs: 0.6 / CC1/2: 0.167 / % possible all: 99.58
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0158
refinement
XDS
datareduction
XSCALE
datascaling
SHELXCD
phasing
Refinement
Method to determine structure: SAD / Resolution: 2.8→46.46 Å / Cor.coef. Fo:Fc: 0.932 / Cor.coef. Fo:Fc free: 0.872 / SU B: 40.064 / SU ML: 0.339 / Cross valid method: THROUGHOUT / ESU R: 0.699 / ESU R Free: 0.363 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.27703
1674
7.8 %
RANDOM
Rwork
0.21911
-
-
-
obs
0.22359
19924
99.93 %
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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