[phenixbb] Additional residue info in coot
PAfonine at lbl.gov
Wed Mar 10 12:42:22 PST 2010
> I am currently refining a model of a zinc-binding protein and
> after refinement there is additional positive Fo-Fc density at the
> zinc site. This is the fourth independent structure of this
> particular protein solved in my lab so we are confident the metal
> is in fact zinc.
- Are you applying any restraints to ZN position? It may be a good idea. In my experience, this usually fixes problems similar to yours. To do so:
this will give you a file that defines these restraints. Have a look at it and edit if you find it necessary.
Then use this file in refinement.
- Try refining occupancy of ZN.
> I noticed that after refinement the "residue info"
> in Coot has two lines for the zinc atom. The first line reads
> "G/121 ZN/ZN 1.00 44.30" while the second line reads G/121 ZN/ 0.00
Can't say anything about it.
If you still need more help with this - please send me the data, model files and input parameters you used and I will have a look.
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