Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97 Å / Relative weight: 1
Reflection
Resolution: 2.1→62.47 Å / Num. obs: 17089 / % possible obs: 100 % / Observed criterion σ(I): -3 / Redundancy: 5.2 % / Biso Wilson estimate: 41.1 Å2 / Rmerge(I) obs: 0.09 / Net I/σ(I): 12
-
Processing
Software
Name
Version
Classification
REFMAC
5.8.0135
refinement
XDS
datareduction
Aimless
datascaling
Refinement
Method to determine structure: OTHER Starting model: NONE Resolution: 2.1→62.47 Å / Cor.coef. Fo:Fc: 0.965 / Cor.coef. Fo:Fc free: 0.939 / SU B: 14.385 / SU ML: 0.173 / Cross valid method: THROUGHOUT / ESU R: 0.236 / ESU R Free: 0.192 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.23223
864
5.1 %
RANDOM
Rwork
0.18222
-
-
-
obs
0.18466
16170
99.92 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK