[phenixbb] Iodide scattering factor
Ralf W. Grosse-Kunstleve
rwgk at cci.lbl.gov
Tue Jul 20 14:37:18 PDT 2010
> 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.
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