Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1 Å / Relative weight: 1
Reflection
Resolution: 2→46.51 Å / Num. obs: 73954 / % possible obs: 99.5 % / Observed criterion σ(I): 2.5 / Redundancy: 6.6 % / Rmerge(I) obs: 0.16 / Net I/σ(I): 10.3
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Processing
Software
Name
Version
Classification
REFMAC
5.7.0029
refinement
XDS
datareduction
SCALA
datascaling
Refinement
Method to determine structure: OTHER Starting model: NONE Resolution: 2→46.63 Å / Cor.coef. Fo:Fc: 0.97 / Cor.coef. Fo:Fc free: 0.947 / SU B: 2.921 / SU ML: 0.082 / Cross valid method: THROUGHOUT / ESU R: 0.154 / ESU R Free: 0.136 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.1786
3716
5 %
RANDOM
Rwork
0.13392
-
-
-
obs
0.1362
70205
99.51 %
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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