Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.5418 Å / Relative weight: 1
Reflection
Resolution: 1.99→40.78 Å / Num. obs: 28968 / % possible obs: 97.9 % / Redundancy: 11.9 % / Rsym value: 0.1548 / Net I/σ(I): 10.6
Reflection shell
Resolution: 1.99→2.09 Å / Redundancy: 3.4 % / Mean I/σ(I) obs: 1.4 / Num. unique obs: 3560 / Rsym value: 0.6216 / % possible all: 90.1
-
Processing
Software
Name
Version
Classification
REFMAC
5.8.0158
refinement
Coot
modelbuilding
SHELXS
phasing
PROTEUM PLUS
datacollection
Refinement
Method to determine structure: SIRAS / Resolution: 2→40.78 Å / Cor.coef. Fo:Fc: 0.959 / Cor.coef. Fo:Fc free: 0.921 / SU B: 4.875 / SU ML: 0.128 / Cross valid method: THROUGHOUT / ESU R: 0.175 / ESU R Free: 0.169 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.22886
1462
5.1 %
RANDOM
Rwork
0.16408
-
-
-
obs
0.16732
27187
98.2 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å