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: [email protected] [mailto:[email protected]]On Behalf Of Ralf W. Grosse-Kunstleve Sent: Tuesday, November 04, 2008 12:36 PM To: [email protected] 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.)
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