Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1 Å / Relative weight: 1
Reflection
Resolution: 1.45→37.3 Å / Num. obs: 54054 / % possible obs: 99.5 % / Observed criterion σ(I): -3 / Redundancy: 3.4 % / Rmerge(I) obs: 0.04 / Net I/σ(I): 16.32
Reflection shell
Resolution: 1.45→1.54 Å / Redundancy: 3.37 % / Rmerge(I) obs: 0.45 / Mean I/σ(I) obs: 2.45 / % possible all: 99.1
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Processing
Software
Name
Version
Classification
REFMAC
5.7.0029
refinement
XDS
datareduction
XDS
datascaling
SHELX
phasing
Refinement
Method to determine structure: SAD Starting model: NONE Resolution: 1.45→37.35 Å / Cor.coef. Fo:Fc: 0.967 / Cor.coef. Fo:Fc free: 0.953 / SU B: 2.346 / SU ML: 0.043 / Cross valid method: THROUGHOUT / ESU R: 0.065 / ESU R Free: 0.069 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES WITH TLS ADDED
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.20254
2701
5 %
RANDOM
Rwork
0.16789
-
-
-
obs
0.16961
51290
99.82 %
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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