Monochromator: Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97926 Å / Relative weight: 1
Reflection
Resolution: 2.5→30 Å / Num. obs: 20970 / % possible obs: 99.8 % / Observed criterion σ(I): -3 / Redundancy: 4.7 % / Rmerge(I) obs: 0.122 / Net I/σ(I): 12.56
Reflection shell
Resolution: 2.5→2.54 Å / Redundancy: 4.8 % / Rmerge(I) obs: 0.9 / Mean I/σ(I) obs: 1.99 / CC1/2: 0.632 / % possible all: 100
-
Processing
Software
Name
Version
Classification
REFMAC
5.8.0155
refinement
HKL-3000
datareduction
HKL-3000
datascaling
PHENIX
phasing
BUCCANEER
modelbuilding
Refinement
Method to determine structure: SAD / Resolution: 2.5→30 Å / Cor.coef. Fo:Fc: 0.954 / Cor.coef. Fo:Fc free: 0.927 / SU B: 20.669 / SU ML: 0.211 / Cross valid method: THROUGHOUT / ESU R: 0.494 / ESU R Free: 0.268 / Stereochemistry target values: Maximum likelihood / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.23426
1051
5 %
RANDOM
Rwork
0.18967
-
-
-
obs
0.19198
19818
99.76 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å