Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.080797 Å / Relative weight: 1
Reflection
Resolution: 2.8→20 Å / Num. obs: 6700 / % possible obs: 100 % / Observed criterion σ(I): 4.5 / Redundancy: 7 % / Rmerge(I) obs: 0.07 / Net I/σ(I): 20
Reflection shell
Resolution: 2.95→3.03 Å / Redundancy: 7.3 % / Rmerge(I) obs: 0.25 / Mean I/σ(I) obs: 6 / % possible all: 99.8
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Processing
Software
Name
Version
Classification
REFMAC
5.2.0005
refinement
XDS
datareduction
XSCALE
datascaling
Refinement
Method to determine structure: SAD / Resolution: 2.95→19.86 Å / Cor.coef. Fo:Fc: 0.94 / Cor.coef. Fo:Fc free: 0.916 / SU B: 31.133 / SU ML: 0.288 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / ESU R Free: 0.365 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.228
335
5 %
RANDOM
Rwork
0.188
-
-
-
obs
0.19
6362
100 %
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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