Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.987 Å / Relative weight: 1
Reflection
Resolution: 2→50 Å / Num. obs: 349241 / % possible obs: 92.3 % / Observed criterion σ(I): -3 / Redundancy: 2.3 % / Rmerge(I) obs: 0.059 / Net I/σ(I): 12.5
Reflection shell
Resolution: 2→2.07 Å / Redundancy: 2 % / Rmerge(I) obs: 0.492 / Mean I/σ(I) obs: 1.7 / % possible all: 90.4
-
Processing
Software
Name
Version
Classification
REFMAC
5.7.0029
refinement
DENZO
datareduction
SCALEPACK
datascaling
PHASER
phasing
Refinement
Method to determine structure: SAD / Resolution: 2→48.55 Å / Cor.coef. Fo:Fc: 0.959 / Cor.coef. Fo:Fc free: 0.95 / SU B: 4.304 / SU ML: 0.115 / Cross valid method: THROUGHOUT / ESU R: 0.177 / ESU R Free: 0.152 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.21814
17612
5 %
RANDOM
Rwork
0.19087
-
-
-
obs
0.19223
331624
92.12 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK