[buster-discuss] [buster-develop] Fwd: refining occupancies of alternate conformations

[Claus Flensburg]

Hi Miguel,
   
On Fri, Sep 18, 2009 at 12:22:08PM +0200, Miguel Ortiz Lombardia wrote:
> D\351but du message r\351exp\351di\351 :
>
> >
> > In the meantime, it would be useful if at least BUSTER can output a
> > list of residues with alternative conformations.
>
> I found at least a way of getting this info: running gelly_refine with:
>
> NOTE BUSTER_SET AlterConf = { *|*:*.* }
> NOTE BUSTER_SET AlterConf LIST
>
> But having a way of automatically create a set for each of the
> residues listed so the altertative occupancies can be restrained to
> sum 1.0 would be great.
   
there is a jiffy named: pdb2occ, which will detect and setup
input cards for this situation. See:

http://www.globalphasing.com/buster/manual/autobuster/manual/autoBUSTER7.html#pdb2occ

There is a problem with the current version if you have residues with alternate
conformations that do not have the same number of atoms, so you should check the
output file of pdb2occ. See: http://www.globalphasing.com/buster/issues.html
This is fixed in the next patch-release.
        

You might also find these two examples interesting:
        
http://www.globalphasing.com/buster/wiki/index.cgi?AutoBusterExampleOccupancyRef
http://www.globalphasing.com/buster/wiki/index.cgi?AutoBusterExample1osgDisulfideAlternateBroken


Regards,

ClAuS