Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9184 Å / Relative weight: 1
Reflection twin
Crystal-ID
ID
Operator
Domain-ID
Fraction
1
1
H, K, L
1
0.711
1
1
K, H, -L
2
0.289
Reflection
Resolution: 2.28→50 Å / Num. obs: 82115 / % possible obs: 99.6 % / Observed criterion σ(I): 2 / Redundancy: 7 % / Rmerge(I) obs: 0.13 / Net I/σ(I): 10
-
Processing
Software
Name
Version
Classification
REFMAC
5.8.0073
refinement
XDS
datareduction
XDS
datascaling
Refinement
Method to determine structure: OTHER Starting model: NONE Resolution: 2.26→48.29 Å / Cor.coef. Fo:Fc: 0.919 / Cor.coef. Fo:Fc free: 0.902 / SU B: 12.007 / SU ML: 0.158 / Cross valid method: THROUGHOUT / ESU R: 0.068 / ESU R Free: 0.048 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES WITH TLS ADDED
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.25867
4157
5.1 %
RANDOM
Rwork
0.23484
-
-
-
obs
0.23604
77936
97.73 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: BABINET MODEL WITH MASK