Re: [phenixbb] Iodide scattering factor

It seems that phenix.refine at some point changes the charge state of iodide, and outputs the following to the PDB.

HETATM 7801 I I F 1 18.611 -6.385 1.709 0.66 54.88 I+1

The same atom in the input file was:

HETATM 7937 I I F 1 18.600 -6.380 1.702 0.64 52.59 I-1

I cannot reproduce this problem. I tried "I1-", "I-1", and "I- ", which are all copied correctly to the output pdb. Could you send me inputs and commands to reproduce your problem? A fragment of the original structure will be fine as long as it can be used to demonstrate the problem. Ralf