Hi - I've noticed a bug - my initial pdb file contains the following entries for iodide (from a refinement in PHENIX):
HETATM 7941 I I F 1 5.520 8.888 38.894 0.59 52.21 I1- HETATM 7942 I I F 2 -2.014 -14.078 31.905 0.79 49.87 I1- After some manual re-building (e.g., fixing rotamers, real-space refinement, etc.), and then saving the rebuilt pdb, the iodide entries now look like this: HETATM 7942 I I F 1 5.520 8.888 38.894 0.59 52.21 I+1 HETATM 7943 I I F 2 -2.014 -14.078 31.905 0.79 49.87 I+1 i.e., the charge changed from -1 to +1. Iodide atoms were untouched in this rebuilding round. Not a big problem, since I could manually edit it before the next round of refinement. But something to note, nonetheless. Owen
