Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1 Å / Relative weight: 1
Reflection twin
Crystal-ID
ID
Operator
Domain-ID
Fraction
1
1
H, K, L
1
0.35
1
1
-h,-k,l
2
0.65
Reflection
Resolution: 1.9→40 Å / Num. obs: 10991 / % possible obs: 99.2 % / Redundancy: 3.5 % / Net I/σ(I): 7.75
-
Processing
Software
Name
Version
Classification
REFMAC
5.8.0103
refinement
XDS
datareduction
XSCALE
datascaling
Arcimboldo
phasing
Refinement
Method to determine structure: AB INITIO PHASING / Resolution: 1.9→38.6 Å / Cor.coef. Fo:Fc: 0.951 / Cor.coef. Fo:Fc free: 0.953 / SU B: 6.802 / SU ML: 0.181 / Cross valid method: THROUGHOUT / ESU R: 0.036 / ESU R Free: 0.032 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.25101
389
5.2 %
RANDOM
Rwork
0.2231
-
-
-
obs
0.22473
7055
88.19 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å