[phenixbb] occupancy of a part of a ligand
Pavel Afonine
PAfonine at lbl.gov
Wed Feb 10 09:03:25 PST 2010
Hi Maia,
yes, Young-Jin is right, you can do it in phenix.refine. Use either
"refine.occupancies.constrained_grouop.selection=" or edit altloc fields
in the PDB file so phenix.refine sees them as two alternatives.
Let me know if you need more help with this.
Pavel.
On 2/10/10 8:37 AM, Maia Cherney wrote:
> Hi Pavel,
>
> I have a ligand (ADP or ATP) that partially lost the last phosphate
> group. Can I refine a group occupancy for the adenosine part of the
> ligand separately from the phosphate groups of this ligand. If I do
> atomic occupancies, they diminish for the terminal phosphate groups. I
> can imagine that I can refine them as two superposed ligands with
> different numbers of phosphates, but is it possible to do just
> different group occupancies for parts of the ligand?
>
> Maia
>
>
>
> _______________________________________________
> phenixbb mailing list
> phenixbb at phenix-online.org
> http://phenix-online.org/mailman/listinfo/phenixbb
More information about the phenixbb
mailing list