On 28/09/18 07:29, Mohamed Ibrahim wrote: > Dear COOT users, > > For crystal structure with a metal cluster, what is the best way to > generate and edit a restraints file.cif for the metal cluster? >
I don't know about the best way, but if it's a single atom I'd make distance restraints between the metal atom and the environment atom - in the style of ProSMART restraints: exte dist first chain A resi 4001 ins . atom MG second chain A resi 256 ins . atom OG1 value 2.19 sigma 0.1 These can then be used in Coot or Refmac in refinement. If you are feeling adventurous, you can do angle restraints too in an analogous fashion. If the metal atom cluster is in group, like FES or some such, I'd use that with LINK restraints. Paul. ######################################################################## To unsubscribe from the COOT list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=COOT&A=1
