[phenixbb] multi-xtal averaging vs twinning

Frank von Delft frank.vondelft at sgc.ox.ac.uk
Fri Jun 26 00:18:40 PDT 2009


Hi Tom,

Yep, that I figured out, but do I need to detwin the native F's first? 

Cheers
phx




Tom Terwilliger wrote:
> 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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>
>
> Thomas C. Terwilliger
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>
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