Type: DECTRIS PILATUS3 S 6M / Detector: PIXEL / Date: May 5, 2013
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.92 Å / Relative weight: 1
Reflection
Resolution: 2.07→37 Å / Num. obs: 15961 / % possible obs: 99.2 % / Redundancy: 16 % / Rsym value: 0.094 / Net I/σ(I): 18.9
Reflection shell
Redundancy: 16.1 % / Mean I/σ(I) obs: 6.7 / Rsym value: 0.421 / % possible all: 99.6
-
Processing
Software
Name
Version
Classification
REFMAC
5.7.0032
refinement
MOSFLM
datareduction
SCALA
datascaling
PHENIX
phasing
Refinement
Method to determine structure: SAD / Resolution: 2.07→37 Å / Cor.coef. Fo:Fc: 0.955 / Cor.coef. Fo:Fc free: 0.931 / SU B: 10.249 / SU ML: 0.152 / Cross valid method: THROUGHOUT / ESU R: 0.254 / ESU R Free: 0.19 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.22871
801
5 %
RANDOM
Rwork
0.18736
-
-
-
obs
0.18948
15160
99.22 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å