[phenixbb] refine occupancies for MET/MSE double conformations

[Pavel Afonine]

Hi Maia,

just tun off the occupancy refinement. You can do it by removing the "*" 
in front of "occupancies", as illustrated below:

    strategy = *individual_sites rigid_body *individual_adp group_adp *tls \
               *occupancies *group_anomalous

Pavel.


On 11/4/2008 11:26 AM, chern wrote:
> How can I give occupancy 0.5 to my ligands and avoid occupancy 
> refinement? Because the refinement gave me some atoms with occupancy 
> 0.0 and adjacent atoms with occupancy 1.0 in the same ligand.
>
>     ----- Original Message -----
>     *From:* Pavel Afonine <mailto:PAfonine at lbl.gov>
>     *To:* Ralf W. Grosse-Kunstleve <mailto:rwgk at cci.lbl.gov> ; PHENIX
>     user mailing list <mailto:phenixbb at phenix-online.org>
>     *Sent:* Tuesday, November 04, 2008 12:15 PM
>     *Subject:* Re: [phenixbb] refine occupancies for MET/MSE double
>     conformations
>
>     Ralf,
>
>     it's not that uncommon. See for example:
>     http://www.rcsb.org/pdb/files/1ejg.pdb
>
>     Also, you may want to couple partially occupied residue's side
>     chain with partially occupied water.
>
>     Pavel.
>
>
>     On 11/4/2008 9:36 AM, Ralf W. Grosse-Kunstleve wrote:
>>     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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>>       
>
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