[phenixbb] magnesium

[Pavel Afonine]

Hi Maia,

run

phenix.metal_coordination model.pdb

which will create elbow.edits file containing restraints definitions for 
Mg - check them and edit if necessary to match your expectations.

Then, next time you run phenix.refine, just give this elbow.edits file 
at input:

phenix.refine model.pdb data.mtz other_parameters elbow.edits

I presume it can all be done from PHENIX GUI as well.

Pavel.


On 2/28/10 10:01 AM, Maia Cherney wrote:
>
> Hi,
> I have a ligand (ADP) has a coordinated Mg2+ ion. The distance between 
> Mg and each of the 6 ligands should be around 2.1 A. Does the program 
> have the proper restraints for this distance (Mg2+-to-O) or I should 
> manually make these restraints?
>
> Maia
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