Type: DECTRIS PILATUS3 S 6M / Detector: PIXEL / Date: Mar 1, 2017
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97851 Å / Relative weight: 1
Reflection
Resolution: 1.87→28.57 Å / Num. obs: 51836 / % possible obs: 95.2 % / Redundancy: 5.6 % / Rmerge(I) obs: 0.097 / Net I/σ(I): 11.8
Reflection shell
Resolution: 1.87→1.91 Å / Redundancy: 6 % / Rmerge(I) obs: 0.881 / Mean I/σ(I) obs: 2.1 / Num. unique obs: 51836 / % possible all: 86.5
-
Processing
Software
Name
Version
Classification
REFMAC
5.8.0131
refinement
MOSFLM
datareduction
Aimless
datascaling
PHASER
phasing
Refinement
Method to determine structure: SAD / Resolution: 1.87→28.57 Å / Cor.coef. Fo:Fc: 0.959 / Cor.coef. Fo:Fc free: 0.948 / SU B: 5.906 / SU ML: 0.092 / Cross valid method: THROUGHOUT / ESU R: 0.143 / ESU R Free: 0.126 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.199
2642
5.1 %
RANDOM
Rwork
0.17
-
-
-
obs
0.171
49150
94.9 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å