[phenixbb] refinement

Pavel Afonine PAfonine at lbl.gov
Tue Jan 5 14:41:55 PST 2010


- what if you do the exact same refinement but without SA? Do you still 
see the same behavior of R-factors?

- does your input PDB file contain any ANISOU records?

- if you send me the data and model (and the exact command you used), 
then I will be able to tell what exactly happens.


> I am doing refinement using phenix.
> I did simulated annealing, Rfree goes up to 10% more than before. 
> (40%) and R stays at 35%.
> If use previous phenix refinment file for same pdb and data , R and 
> Rfree is 25/27%.
> I thought even different r-free set after simulated annealing and 7 
> cycles of refinement in phenix
> should bring Rfree down, but not ?
> But same data set and model , in CNS, R/Rfree 26/28%.
> Any suggestions will be appreciated.
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