Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.5418 Å / Relative weight: 1
Reflection
Resolution: 1.5→34.18 Å / Num. obs: 183917 / % possible obs: 98.8 % / Observed criterion σ(I): 2 / Redundancy: 6.43 % / Rmerge(I) obs: 0.06 / Net I/σ(I): 13.4
Reflection shell
Resolution: 1.5→1.54 Å / Redundancy: 4.13 % / Rmerge(I) obs: 0.36 / Mean I/σ(I) obs: 3.2 / % possible all: 88.7
-
Processing
Software
Name
Version
Classification
REFMAC
5.4.0077
refinement
d*TREK
datareduction
d*TREK
datascaling
SHARP
phasing
Refinement
Method to determine structure: SAD Starting model: NONE Resolution: 1.5→33.98 Å / Cor.coef. Fo:Fc: 0.963 / Cor.coef. Fo:Fc free: 0.959 / SU B: 1.141 / SU ML: 0.043 / Cross valid method: THROUGHOUT / ESU R: 0.078 / ESU R Free: 0.075 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.207
9238
5 %
RANDOM
Rwork
0.187
-
-
-
obs
0.188
174578
98.7 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK