[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!


Francis Reyes M.Sc.
215 UCB
University of Colorado at Boulder

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