Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.033 Å / Relative weight: 1
Reflection
Resolution: 2.9→103.4 Å / Num. obs: 16737 / % possible obs: 99.8 % / Redundancy: 2 % / Rmerge(I) obs: 0.05 / Net I/σ(I): 12.5
Reflection shell
Resolution: 2.9→3 Å
-
Processing
Software
Name
Version
Classification
REFMAC
5.8.0123
refinement
XDS
datareduction
SCALA
datascaling
PHASER
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.9→61.2 Å / Cor.coef. Fo:Fc: 0.96 / Cor.coef. Fo:Fc free: 0.924 / SU B: 28.85 / SU ML: 0.268 / Cross valid method: THROUGHOUT / ESU R Free: 0.337 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.21229
536
3.2 %
RANDOM
Rwork
0.15727
-
-
-
obs
0.15915
16201
99.81 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å