Method to determine structure: OTHER Starting model: NONE Resolution: 1.8→35.95 Å / Cor.coef. Fo:Fc: 0.951 / Cor.coef. Fo:Fc free: 0.945 / SU B: 5.61 / SU ML: 0.079 / Cross valid method: THROUGHOUT / ESU R: 0.125 / ESU R Free: 0.116 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.DUE TO LESS THAN 100% INCORPORATION OF SEMET, ONLY A FRACTION WAS MODELLED
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.218
908
5 %
RANDOM
Rwork
0.191
-
-
-
obs
0.193
17241
100 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK