[ccp4bb] refmac and average B factors

[Engin Ozkan]

Hi everyone,

I was in the middle of creating a "Table 1" for a finished structure and 
was puzzled by one number.  It is the average B factor, especially in 
the case of TLS-refined structures.  In this case, the average reported 
by refmac in the header is the average of the B factors in the pdb file, 
which I assume is the residual B factors (right?)  (A quick Baverage 
confirmed the number is the average of numbers in the B column).  If the 
reported average is really for residual B factors, isn't this a bit 
misleading?  In this case, the average B was 17, but after I created 
total B factors with TLSANL, average B was 25 A^2.

I think total B factors should be the one reported, but I am afraid that 
might not have been the practice by many. It is such a petty point, but 
with TLS becoming common, shouldn't users be warned more about such 
issues?  Or could Refmac report the average for total B factors?

Engin

P.S. I hate to bring up the controversy about the reporting of 
TLS-refined B factors (residual vs. full anisotropic, or refmac vs 
PHENIX), but it may come to that.