Type: MARMOSAIC 300 mm CCD / Detector: CCD / Date: Oct 27, 2016 / Details: C(111)
Radiation
Monochromator: beryllium lenses / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97856 Å / Relative weight: 1
Reflection
Resolution: 2.6→30 Å / Num. obs: 62896 / % possible obs: 99.8 % / Observed criterion σ(I): -3 / Redundancy: 3.8 % / Biso Wilson estimate: 69.2 Å2 / Rmerge(I) obs: 0.083 / Rsym value: 0.083 / Net I/σ(I): 23.4
Reflection shell
Resolution: 2.6→2.64 Å / Redundancy: 3.8 % / Rmerge(I) obs: 0.684 / Mean I/σ(I) obs: 2.1 / CC1/2: 0.792 / % possible all: 99.7
-
Processing
Software
Name
Version
Classification
REFMAC
5.8.0158
refinement
HKL-3000
datareduction
HKL-3000
datascaling
PHENIX
phasing
Refinement
Method to determine structure: SAD / Resolution: 2.61→29.15 Å / Cor.coef. Fo:Fc: 0.963 / Cor.coef. Fo:Fc free: 0.931 / SU B: 20.949 / SU ML: 0.214 / Cross valid method: THROUGHOUT / ESU R: 0.389 / ESU R Free: 0.253 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.22277
3003
4.8 %
RANDOM
Rwork
0.17857
-
-
-
obs
0.18074
59853
98.92 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å