[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.

Ralf



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