Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97627 Å / Relative weight: 1
Reflection
Resolution: 1.94→47.7 Å / Num. obs: 28218 / % possible obs: 96.4 % / Observed criterion σ(I): -3 / Redundancy: 3.7 % / Rmerge(I) obs: 0.06 / Net I/σ(I): 14.4
Reflection shell
Resolution: 1.94→2 Å / Redundancy: 3.5 % / Mean I/σ(I) obs: 3.7 / Rsym value: 0.332 / % possible all: 91.2
-
Processing
Software
Name
Version
Classification
REFMAC
5.5.0109
refinement
XDS
datareduction
XDS
datascaling
Refinement
Method to determine structure: OTHER Starting model: NONE Resolution: 1.94→42.7 Å / Cor.coef. Fo:Fc: 0.956 / Cor.coef. Fo:Fc free: 0.939 / SU B: 7.535 / SU ML: 0.099 / Cross valid method: THROUGHOUT / ESU R: 0.163 / ESU R Free: 0.15 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.225
1411
5 %
RANDOM
Rwork
0.183
-
-
-
obs
-
26807
100 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK