[phenixbb] omit map with twinning?

[Nathaniel Echols]

On Feb 18, 2010, at 5:57 AM, Francis E Reyes wrote:
> Were those examples you computed earlier SA omit? That example looked a lot better than what I usually get. Do you have any pseudomerohedral cases?


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

I'm not sure why this is - I double-checked the logs, and phenix.refine was definitely using the twin law, and the R-factors were what I'd expect (R-free around 22%, versus 35% if no twin law is used).  I am running it again without the twin law for comparison.

(We probably have a pseudomerohedral structure somewhere in our local "structure library" - hopefully someone else can tell me where to look.)

Nat

-------------------
Nathaniel Echols
Lawrence Berkeley Lab
510-486-5136
NEchols at lbl.gov