[phenixbb] multi-xtal averaging vs twinning

[Tom Terwilliger]

Hi Frank,
I have not done this with twinned data....but I would say yes, detwin  
everything for this step if you can (but of course refine against the  
twinned data with a twin target).  It is probably good to detwin  
because the density modification procedure does not know about  
twinning...
All the best,
Tom T

On Jun 26, 2009, at 1:18 AM, Frank von Delft wrote:

> 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
>> Mail Stop M888
>> Los Alamos National Laboratory
>> Los Alamos, NM 87545
>>
>> Tel:  505-667-0072                 email: terwilliger at LANL.gov
>> <mailto:terwilliger at LANL.gov>
>> Fax: 505-665-3024                 SOLVE web site: http://solve.lanl.gov
>> PHENIX web site: http:www.phenix-online.org <http://www.phenix-online.org 
>> >
>> ISFI Integrated Center for Structure and Function Innovation
>> web site: http://techcenter.mbi.ucla.edu
>> TB Structural Genomics Consortium web site: http://www.doe-mbi.ucla.edu/TB
>> CBSS Center for Bio-Security Science web site: http://www.lanl.gov/cbss
>>
>>
>>
>>
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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
Fax: 505-665-3024                 SOLVE web site: http://solve.lanl.gov
PHENIX web site: http:www.phenix-online.org
ISFI Integrated Center for Structure and Function Innovation web site: http://techcenter.mbi.ucla.edu
TB Structural Genomics Consortium web site: http://www.doe-mbi.ucla.edu/TB
CBSS Center for Bio-Security Science web site: http://www.lanl.gov/cbss




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