Monochromator: SI(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.075 Å / Relative weight: 1
Reflection
Resolution: 2.9→50 Å / Num. obs: 6725 / % possible obs: 99.3 % / Observed criterion σ(I): -3 / Redundancy: 4.7 % / Rmerge(I) obs: 0.061 / Net I/σ(I): 20.4
Reflection shell
Resolution: 2.9→3 Å / Redundancy: 4.8 % / Rmerge(I) obs: 0.513 / Mean I/σ(I) obs: 3.1 / % possible all: 100
-
Processing
Software
Name
Version
Classification
PHASER
phasing
REFMAC
5.7.0029
refinement
HKL-2000
datareduction
SCALEPACK
datascaling
Refinement
Method to determine structure: SAD / Resolution: 2.9→41.77 Å / Cor.coef. Fo:Fc: 0.942 / Cor.coef. Fo:Fc free: 0.917 / SU B: 19.684 / SU ML: 0.358 / Cross valid method: THROUGHOUT / ESU R Free: 0.406 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.26162
326
4.7 %
RANDOM
Rwork
0.22436
-
-
-
obs
0.22615
6541
99.01 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK