[phenixbb] heavy atom in pdb for refinement

Pavel Afonine PAfonine at lbl.gov
Fri Sep 11 15:54:13 PDT 2009


> I have Zn atoms in my pdb for refinement. However, it failed with the 
> following scripts. Do I have to create a libary of this heavy atom?

no, you shouldn't. Zn should be recognized automatically if it is 
properly defined in input PDB file. I just verified that if it is 
formatted like this:

HETATM 2306 ZN    ZN D   1      24.598  75.945  -1.390  1.00  
5.00          ZN

then it works fine. I'm not sure if capitalization is important as well 
as HETATM instead of ATOM - this is something you can try in no time.


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://phenix-online.org/pipermail/phenixbb/attachments/20090911/1ff82c09/attachment-0003.htm>

More information about the phenixbb mailing list