Wim Burmeister wrote:
Dear all,
I have a 3 A structure refined with REFMAC which gives consistently
average atomic B-factors of 40 A2, whereas the B factor from a Wilson
plot is about 60 A2. Is there any explanation for such a discrepancy?
There are no obvious problems:
No twinning, spacegroup P21 with two molecules in the asu, no proper
ncs symmetry. No pathologic Wilson plot, complete and redundant
dataset (although collected on several crystals with serious problems
due to radiation damage).
Interestingly, the Wilson plot of the Fcalc values is about 60 A2 as
for Fobs in the output dataset.
Yours
Wim
Are you using TLS? B factors in the pdb are always relativre to the TLS
paramters unless you have run TLSANL
Eleanor
