[phenixbb] omit map with twinning?
Francis E Reyes
Francis.Reyes at Colorado.EDU
Thu Feb 18 11:18:25 PST 2010
> No, I was too impatient to wait for simulated annealing, but I
> started it up when I got here this morning - you're right, it's much
> much worse than the non-SA map, and much worse than anything I've
> seen from the same procedure run on a non-twinned structure.
>
> http://cci.lbl.gov/~nat/img/phenix/omit_detwinned_sa.png
Ah! I was losing sleep thinking I was the only one who had this issue.
Xtal refinement is dominated by three programs (correct me if I'm
wrong). Refmac, phenix.refine, and cns. simulated annealing is handled
by phenix.refine and cns, but twinning is handled (decently) by refmac
and phenix.refine. Given this, phenix.refine seems to be the only
solution when you have twinning and want to calculate an sa-omit
(unless you decide to "grow a better crystal"). Therefore, fixing this
for phenix would be much needed!
FR
---------------------------------------------
Francis Reyes M.Sc.
215 UCB
University of Colorado at Boulder
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