[phenixbb] How to assign Half occupancy to metal ion in protein crystal

David Briggs drdavidcbriggs at gmail.com
Fri Jul 8 05:21:17 PDT 2016

To change the occupancy you can:

1) edit the pdb file in your text editor of choice;
- or -
2) in coot, click "measures" > "residue info" > click on the metal > set
occupancy to 0.5.

Note that in phenix.refine, you may want to *fix* the occupancy to 0.5 (as
it sounds like the metal ion is on/near a crystallographic axis).

This can be done (via the GUI) in the refinement settings tab > modify
selection for [occupancies], and then define the metal ion in the "Fix
Occupancies" section.



On Fri, 8 Jul 2016 at 12:47 Sharan Karade <sharankarade at gmail.com> wrote:

> Dear all,
>                I am refining the protein structure and i want add metal
> ion in the structure, the site is present in between protein chain and its
> symmetry mate. when i added metal and refined, it was showing the high B
> factor and symmetry related metal on the same site. i want to assign the
> occupancy half and refine  but in coot i am unable to do. Is there any
> method to do this.
> Thanks in Advance
> --
> Sharan
> C/O Dr. J V Pratap
> Senior Research Fellow,
> CSIR-Central Drug Research Institute,
> Lucknow
> _______________________________________________
> phenixbb mailing list
> phenixbb at phenix-online.org
> http://phenix-online.org/mailman/listinfo/phenixbb
> Unsubscribe: phenixbb-leave at phenix-online.org


[image: --]

David Briggs PhD
[image: https://]about.me/david_briggs
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://phenix-online.org/pipermail/phenixbb/attachments/20160708/9fb00e3e/attachment.htm>

More information about the phenixbb mailing list