Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9795 Å / Relative weight: 1
Reflection
Resolution: 1.6→33.58 Å / Num. obs: 54088 / % possible obs: 100 % / Observed criterion σ(I): 2 / Redundancy: 7.2 % / Rmerge(I) obs: 0.06 / Net I/σ(I): 22.1
Reflection shell
Resolution: 1.6→1.69 Å / Redundancy: 7.3 % / Rmerge(I) obs: 0.19 / Mean I/σ(I) obs: 8.6 / % possible all: 100
-
Processing
Software
Name
Version
Classification
REFMAC
5.2.0019
refinement
MOSFLM
datareduction
SCALA
datascaling
SOLVE
phasing
Refinement
Method to determine structure: SAD / Resolution: 1.6→19.99 Å / Cor.coef. Fo:Fc: 0.957 / Cor.coef. Fo:Fc free: 0.939 / SU B: 1.295 / SU ML: 0.048 / Cross valid method: THROUGHOUT / ESU R: 0.086 / ESU R Free: 0.086 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.201
2745
5.1 %
RANDOM
Rwork
0.171
-
-
-
obs
0.173
51242
100 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK