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.
Are you using TLS? B factors in the pdb are always relativre to the TLS
paramters unless you have run TLSANL