Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.92819 Å / Relative weight: 1
Reflection
Resolution: 0.95→47.14 Å / Num. obs: 249654 / % possible obs: 98.9 % / Redundancy: 4.3 % / CC1/2: 1 / Net I/σ(I): 17.2
Reflection shell
Resolution: 0.95→0.97 Å / Redundancy: 2.1 % / Rmerge(I) obs: 0.49 / Mean I/σ(I) obs: 1.7 / CC1/2: 0.63 / % possible all: 91
-
Processing
Software
Name
Version
Classification
REFMAC
5.8.0135
refinement
xia2
datareduction
Aimless
datascaling
Refinement
Resolution: 0.95→47.14 Å / Cor.coef. Fo:Fc: 0.989 / Cor.coef. Fo:Fc free: 0.987 / SU B: 0.36 / SU ML: 0.009 / Cross valid method: THROUGHOUT / ESU R: 0.013 / ESU R Free: 0.013 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.1032
12618
5.1 %
RANDOM
Rwork
0.09109
-
-
-
obs
0.0917
237036
98.83 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å