Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97934 Å / Relative weight: 1
Reflection
Resolution: 2.01→40 Å / % possible obs: 99.6 % / Redundancy: 7.1 % / Net I/σ(I): 35.3
Reflection shell
Resolution: 2.01→2.04 Å
-
Processing
Software
Name
Version
Classification
REFMAC
5.8.0238
refinement
HKL-2000
datareduction
HKL-2000
datascaling
MxDC
datacollection
Refinement
Resolution: 2.09→21 Å / Cor.coef. Fo:Fc: 0.948 / Cor.coef. Fo:Fc free: 0.917 / SU B: 4.359 / SU ML: 0.117 / Cross valid method: THROUGHOUT / ESU R: 0.175 / ESU R Free: 0.168 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.25069
285
4.6 %
RANDOM
Rwork
0.20331
-
-
-
obs
0.20562
5881
96.78 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK