Type: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Nov 30, 2015
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9786 Å / Relative weight: 1
Reflection
Resolution: 2.2→40 Å / Num. obs: 23158 / % possible obs: 99.1 % / Redundancy: 2.9 % / Rmerge(I) obs: 0.055 / Net I/σ(I): 11.8
Reflection shell
Resolution: 2.2→2.3 Å / Rmerge(I) obs: 0.595 / Mean I/σ(I) obs: 2.1 / % possible all: 99.6
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0158
refinement
XDS
datareduction
XSCALE
datascaling
CRANK2
phasing
Refinement
Method to determine structure: SAD / Resolution: 2.2→20 Å / Cor.coef. Fo:Fc: 0.96 / Cor.coef. Fo:Fc free: 0.951 / SU B: 13.501 / SU ML: 0.146 / Cross valid method: THROUGHOUT / ESU R Free: 0.183 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.20919
598
5 %
RANDOM
Rwork
0.18156
-
-
-
obs
0.18299
11356
99.57 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å