Monochromator: Dual Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9795 Å / Relative weight: 1
Reflection
Resolution: 1.39→23.83 Å / Num. obs: 7598 / % possible obs: 99.4 % / Redundancy: 5.9 % / Rmerge(I) obs: 0.071 / Net I/σ(I): 11.9
Reflection shell
Resolution: 1.39→1.43 Å / Redundancy: 6.1 % / Mean I/σ(I) obs: 2.2 / % possible all: 99.8
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0135
refinement
xia2
datareduction
XDS
datareduction
SHELX
phasing
XSCALE
datascaling
Refinement
Method to determine structure: SAD / Resolution: 1.39→23.83 Å / Cor.coef. Fo:Fc: 0.972 / Cor.coef. Fo:Fc free: 0.964 / SU B: 2.606 / SU ML: 0.045 / Cross valid method: THROUGHOUT / ESU R: 0.072 / ESU R Free: 0.059 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.18519
382
5.1 %
RANDOM
Rwork
0.1661
-
-
-
obs
0.16708
7182
99.08 %
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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