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Re: [ccp4bb]: ligands in a 2-fold axis



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Hi:

As far as I know, CNS don't come with a straight forward procedure (unless
you know how to fiddle with the script) to handle molecules whose atoms
are related by a crystallographic axis and are within covalent distances.

REFMAC5 can easily deal such scenarios. Just remember to put occupancy
1/'n' for those atoms that are related by a 'n'-fold axis.

hope this helps,

Cheers,
Ravi


On Mon, 2 Dec 2002, Rongsheng Jin wrote:

> ***  For details on how to be removed from this list visit the  ***
> ***          CCP4 home page http://www.ccp4.ac.uk         ***
>
> Hi there,
>
> My protein crystallized in the P21212 space group. It forms a homo-dimer
> around the crystallographic 2-fold axis. There is one small molecule
> ligand binds to each protomer. The interesting thing is that the 2-fold
> axis goes through the middle of the ligand molecules, although the
> ligand itself is not perfectly 2-fold symmetric. It ends up with two
> ligands overlap with each other while the 2-fold axis goes in the middle.
> Does anybody know how to do the refinement (CNS?) without reducing to the
> p21 space group?
>
> Thanks,
>
> Rongsheng
>
>