Type: MARMOSAIC 300 mm CCD / Detector: CCD / Date: Aug 2, 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: 1→30 Å / Num. obs: 55101 / % possible obs: 99.5 % / Observed criterion σ(I): -3 / Redundancy: 6.8 % / Biso Wilson estimate: 7.1 Å2 / Rmerge(I) obs: 0.08 / Rsym value: 0.08 / Net I/σ(I): 44.5
Reflection shell
Resolution: 1→1.02 Å / Redundancy: 4.3 % / Rmerge(I) obs: 0.726 / Mean I/σ(I) obs: 2.7 / CC1/2: 0.818 / % possible all: 97.7
-
Processing
Software
Name
Version
Classification
REFMAC
5.8.0155
refinement
HKL-3000
datareduction
HKL-3000
datascaling
HKL-3000
phasing
Refinement
Method to determine structure: SAD / Resolution: 1→29.82 Å / Cor.coef. Fo:Fc: 0.977 / Cor.coef. Fo:Fc free: 0.974 / SU B: 0.564 / SU ML: 0.013 / Cross valid method: THROUGHOUT / ESU R: 0.024 / ESU R Free: 0.024 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.14813
2804
5.1 %
RANDOM
Rwork
0.13255
-
-
-
obs
0.13335
52260
99.41 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å