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: [email protected]
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
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