Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1 Å / Relative weight: 1
Reflection
Resolution: 1.91→46.3 Å / Num. obs: 12759 / % possible obs: 99.6 % / Redundancy: 11.2 % / Rmerge(I) obs: 0.082 / Net I/σ(I): 10.2
Reflection shell
Resolution: 1.78→1.81 Å / Rmerge(I) obs: 2.44 / Mean I/σ(I) obs: 1.6 / Num. unique obs: 824 / CC1/2: 0.686 / % possible all: 98
-
Processing
Software
Name
Version
Classification
REFMAC
5.8.0158
refinement
XDS
datareduction
XSCALE
datascaling
PHASER
phasing
Refinement
Resolution: 1.91→46.3 Å / Cor.coef. Fo:Fc: 0.891 / Cor.coef. Fo:Fc free: 0.876 / SU B: 7.825 / SU ML: 0.192 / Cross valid method: THROUGHOUT / ESU R: 0.197 / ESU R Free: 0.19 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.32697
627
5.2 %
RANDOM
Rwork
0.2755
-
-
-
obs
0.27806
11512
94.9 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å