Type: RIGAKU RAXIS IV / Detector: IMAGE PLATE / Date: Mar 4, 2014
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.5418 Å / Relative weight: 1
Reflection
Resolution: 1.8→50 Å / Num. obs: 7169 / % possible obs: 99 % / Redundancy: 10.6 % / Net I/σ(I): 51
Reflection shell
Resolution: 1.8→1.83 Å / Redundancy: 6.1 % / Rmerge(I) obs: 0.455 / Mean I/σ(I) obs: 2.2 / % possible all: 86.2
-
Processing
Software
Name
Version
Classification
REFMAC
5.8.0049
refinement
HKL-3000
datareduction
HKL-3000
datascaling
PHASER
phasing
Refinement
Method to determine structure: SAD / Resolution: 2→31.56 Å / Cor.coef. Fo:Fc: 0.93 / Cor.coef. Fo:Fc free: 0.889 / SU B: 3.623 / SU ML: 0.101 / Cross valid method: THROUGHOUT / ESU R: 0.042 / ESU R Free: 0.037 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.26638
240
4.6 %
RANDOM
Rwork
0.22678
-
-
-
obs
0.22867
5003
99.66 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK