Opened 6 years ago

Closed 6 years ago

#2261 closed defect (fixed)

mmCIF metal coordination of TEW

Reported by: Eric Pettersen Owned by: Greg Couch
Priority: moderate Milestone:
Component: Input/Output Version:
Keywords: Cc:
Blocked By: Blocking:
Notify when closed: Platform: all
Project: ChimeraX

Description

In 4oua, the bonds to the tungstens should be metal coordination bonds rather than covalent bonds. I don't know how the mmCIF reader decides on coordination bonds, but the PDB reader gets this right whereas the mmCIF reader doesn't. We don't want oxygens with 3+ covalent bonds.

Change History (2)

comment:1 by Eric Pettersen, 6 years ago

Priority: blocker → moderate

comment:2 by Greg Couch, 6 years ago

Resolution: → fixed
Status: assigned → closed

Used to do metal coordination pass if there were ambiguous residues, like HEM. Now do it if there is a metal atom in the residue template.

Note: See TracTickets for help on using tickets.