[phenixbb] refine occupancies for MET/MSE double conformations

[Anastassis Perrakis]

I did not know about these features - I just always wanted to do this  
and in a fit of boredom I tried it since RTPHM suggested it would be  
supported.
I must say that it was a pleasant surprise to find crystallographic  
software beating my perverse crystallographic imagination ;-)

We have an 1.6 A dataset with anomalous signal, Se-Met, two different  
metals in it (one is Zn ... I think),
its a complex between two proteins with each protein having good  
reasons for differential Se-Met content.

That would be so exciting if only it was not two E.coli metal binders  
that ^&@$%&^$@!^#$^&co-purified (2-3%)
with our protein of interest - in the SeMet prep. I am taking my  
revenge to them subjecting them to weird refinement.
Acta F here we come! In the meantime we need to solve the real  
structure in a pseudo F-centered SG
(C2221 according to the holy triage that is) with 3.4 A data. Hurrah  
- but its more fun.

A.

On 4 Nov 2008, at 18:53, Schubert, Carsten [PRDUS] wrote:

> Hi Ralf,
>
> for future reference: Could you guys advertise these kind of  
> nuggets a bit more, please? Its great to have this feature in  
> there, but what use is it when only a few people know about it. Did  
> I miss the advert somehow or should I RTFM?
>
> Cheers,
>
> 	Carsten
>
> -----Original Message-----
> From: phenixbb-bounces at phenix-online.org
> [mailto:phenixbb-bounces at phenix-online.org]On Behalf Of Ralf W.
> Grosse-Kunstleve
> Sent: Tuesday, November 04, 2008 12:36 PM
> To: phenixbb at phenix-online.org
> Subject: Re: [phenixbb] refine occupancies for MET/MSE double
> conformations
>
>
> Hi Tassos,
>
>> However, I want to refine my MET residues in double conformations,  
>> one
>> as MET (AMET) and the other one as MSE (BMSE) with each 0.5 occupancy
>> to start with.
>
> In addition to what Pavel wrote: I just tried out the AMET BMSE mix
> without giving any manual atom selections, and it works fine for me.
> (P.S.: I'm thrilled to see this use of the
> multiple-conformers-with-mixed-residue-names feature,
> since it was a lot of work.)
>
> Ralf
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