Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1 Å / Relative weight: 1
Reflection
Resolution: 1.97→2 Å / Num. obs: 21967 / % possible obs: 90.9 % / Observed criterion σ(I): 3 / Redundancy: 42 % / Rmerge(I) obs: 0.08 / Net I/σ(I): 28.66
Reflection shell
Resolution: 1.97→2 Å / Redundancy: 44 % / Rmerge(I) obs: 0.4 / Mean I/σ(I) obs: 3 / % possible all: 97.7
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Processing
Software
Name
Version
Classification
REFMAC
5.5.0102
refinement
XDS
datareduction
XSCALE
datascaling
SHARP
phasing
Refinement
Method to determine structure: SAD Starting model: NONE Resolution: 1.97→24.41 Å / Cor.coef. Fo:Fc: 0.963 / Cor.coef. Fo:Fc free: 0.954 / SU B: 9.083 / SU ML: 0.114 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / ESU R: 0.159 / ESU R Free: 0.149 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. ATOM RECORD CONTAINS RESIDUAL B FACTORS ONLY
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.23837
1080
5 %
RANDOM
Rwork
0.19996
-
-
-
obs
0.20193
20518
100 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK