[phenixbb] multi-xtal averaging vs twinning

Tom Terwilliger terwilliger at lanl.gov
Tue Jun 23 07:21:39 PDT 2009

Hi Frank,
To use phenix.multi_crystal_average you need one more step: take the  
model from your SeMet dataset and do MR on it in the native cell with  
native F.  Now you have the correspondence between the two cells, and  
you can plug the 2 models and the one phase set and the native F's  
straight into phenix.multi_crystal_average to transfer the phase  
information to the native (and cross-crystal average).
All the best,
Tom T

On Jun 23, 2009, at 1:44 AM, Frank von Delft wrote:

> Hi, I'm trying to to figure out how to transfer phases from a twinned
> SeMet dataset to the native one for refinement.
> 1) SeMet dataset (2.9A) is solved (despite twinning), structure built,
> refines 29/35 (ish)
> 2) SeMet crystals are hemihedrally twinned (confirmed by refining with
> twin law), native probably too.
> 3) Native dataset (2.7A) has 5A difference in the long cell edge  
> (478 vs
> 483A).
> So I could (and will try to) simply copy the SeMet phases into the
> native dataset, even though CC Fnat and Fsme is rather low (80-20%).
> But would phenix.multi_crystal_average know what to do with this?  It
> has no explicit options, so I expected not.
> Or how *would* one approach this?
> Cheers
> Frank
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> phenixbb at phenix-online.org
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Thomas C. Terwilliger
Mail Stop M888
Los Alamos National Laboratory
Los Alamos, NM 87545

Tel:  505-667-0072                 email: terwilliger at LANL.gov
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