Resolution: 1.5→75.12 Å / Cor.coef. Fo:Fc: 0.973 / Cor.coef. Fo:Fc free: 0.964 / SU B: 2.701 / SU ML: 0.044 / Cross valid method: THROUGHOUT / ESU R: 0.057 / ESU R Free: 0.056 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES REFINED INDIVIDUALLY. THERE IS AN UNKNOWN COMPOUND BOUND IN THE STRUCTURE. BISPHENOL IS MODELLED AS IT FITS NICELY INTO THE ...Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES REFINED INDIVIDUALLY. THERE IS AN UNKNOWN COMPOUND BOUND IN THE STRUCTURE. BISPHENOL IS MODELLED AS IT FITS NICELY INTO THE DENSITY. IT MUST HAVE BEEN PICKED UP FROM EXPRESSION, PURIFICATION, CRYSTALLIZATION.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.17781
4973
5 %
RANDOM
Rwork
0.14027
-
-
-
obs
0.14217
93572
99.93 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK