Type: DECTRIS PILATUS3 2M / Detector: PIXEL / Date: Jan 26, 2016 / Details: BE CRL
Radiation
Monochromator: C110 / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.966 Å / Relative weight: 1
Reflection
Resolution: 1.45→46.6 Å / Num. obs: 55022 / % possible obs: 92.5 % / Observed criterion σ(I): 3 / Redundancy: 34.1 % / Rmerge(I) obs: 0.08 / Net I/σ(I): 27.3
Reflection shell
Resolution: 1.45→1.5 Å / Redundancy: 18.8 % / Rmerge(I) obs: 0.65 / Mean I/σ(I) obs: 1.3 / % possible all: 61.4
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0135
refinement
XDS
datareduction
SCALA
datascaling
SHELXDE
phasing
Refinement
Method to determine structure: SAD Starting model: NONE Resolution: 1.45→80.63 Å / Cor.coef. Fo:Fc: 0.974 / Cor.coef. Fo:Fc free: 0.966 / SU B: 2.56 / SU ML: 0.043 / Cross valid method: THROUGHOUT / ESU R: 0.071 / ESU R Free: 0.064 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.18031
2694
5 %
RANDOM
Rwork
0.14396
-
-
-
obs
0.14576
50986
90.15 %
-
Solvent computation
Ion probe radii: 0.7 Å / Shrinkage radii: 0.7 Å / VDW probe radii: 1 Å / Solvent model: MASK