Monochromator: SI111 / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9718 Å / Relative weight: 1
Reflection
Resolution: 1.25→29.32 Å / Num. obs: 26421 / % possible obs: 93.8 % / Observed criterion σ(I): 3 / Redundancy: 5.78 % / Rmerge(I) obs: 0.07 / Net I/σ(I): 15.81
Reflection shell
Resolution: 1.25→1.35 Å / Redundancy: 2.9 % / Rmerge(I) obs: 0.26 / Mean I/σ(I) obs: 5.25 / % possible all: 88.1
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Processing
Software
Name
Version
Classification
XDS
datareduction
XDS
datascaling
SHELXD
phasing
SHELXE
phasing
REFMAC
5.2.0005
refinement
Refinement
Method to determine structure: SAD / Resolution: 1.25→39.72 Å / Cor.coef. Fo:Fc: 0.969 / Cor.coef. Fo:Fc free: 0.967 / SU B: 1.719 / SU ML: 0.032 / Cross valid method: THROUGHOUT / ESU R: 0.047 / ESU R Free: 0.043 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.182
1336
5.1 %
RANDOM
Rwork
0.165
-
-
-
obs
0.166
25085
93.8 %
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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: BABINET MODEL WITH MASK