Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.5418 Å / Relative weight: 1
Reflection
Resolution: 1.75→55 Å / Num. obs: 111011 / % possible obs: 100 % / Redundancy: 8.47 % / Rsym value: 0.0609 / Net I/σ(I): 19.6
Reflection shell
Resolution: 1.75→1.85 Å / Redundancy: 6.37 % / Mean I/σ(I) obs: 2.08 / Num. unique obs: 16854 / Rsym value: 0.6247 / % possible all: 99.8
-
Processing
Software
Name
Version
Classification
REFMAC
5.8.0158
refinement
PROTEUM PLUS
datacollection
PROTEUM PLUS
datareduction
CRANK2
phasing
Refinement
Method to determine structure: SAD / Resolution: 1.75→55 Å / Cor.coef. Fo:Fc: 0.97 / Cor.coef. Fo:Fc free: 0.953 / SU B: 2.481 / SU ML: 0.076 / Cross valid method: THROUGHOUT / ESU R: 0.098 / ESU R Free: 0.103 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.21066
2167
2 %
RANDOM
Rwork
0.1681
-
-
-
obs
0.16896
107765
99.18 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å