Re: [ccp4bb]: Gln and PCA as dual conformers

[Garib Murshudov <garib@ysbl.york.ac.uk>]

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Hi Gunnar,

At the moment we are working on this kind of things. Problem is residue's
alternative conformation can not be something
different. Way around it is to create link for GLN and apply only for B
comformation. Could you please send coordinates (only
few residues atached to GLN/PCA are needed) so that we can test here.

There are some other options also (like you define PCA as different chain
and define link between PCA and whatever is needed.
Name of link should be TRANS (or CIS))


Regards
Garib

"Gunnar I. Berglund" wrote:

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> ***          CCP4 home page http://www.ccp4.ac.uk         ***
>
> I am trying to refine an N-terminal residue as a mixture of Gln and
> pyroglutamate. I have tried the usual way refining dual conformations
> using AGLN and BPCA and that does not work. Is it possible to refine
> different type of residues as two conformers, and how can I do that ???
>
> Thanks in advance,
>
> Gunnar Berglund

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Garib N. Murshudov, Chemistry Department, University of York, U.K.
Tel: Home +44 (1904) 42 62 87, work:  +44 (1904) 43 25 65
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