Hi Francis, you can compute SA omit map in phenix.refine right now, regardless whether you have twinning or not. I wrote how you can do it in previous email - just two trivial steps! Pavel. On 2/18/10 11:18 AM, Francis E Reyes wrote:
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.
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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