[phenixbb] How to resolve "Conflicting scattering type symbols" error

Andrew T. Torelli att29 at cornell.edu
Mon Dec 20 14:46:45 PST 2010

To the PHENIXbb,

[Phenix version 1.6.4-486]

	I'm using a .cif file for a custom iron-atom-containing prosthetic group that used to work with an older version of Phenix.  Now I'm getting a "Conflicting scattering type symbols" error. Phenix.refine also halts with the following information:

	Initial symbol: "F" (from pdb element column)
	New symbol: "FE" (with residue name SF4)

	I've changed the element column in my .pdb file from "F" to "FE", but that did not help and while there was a previous post about this error on the PHENIXbb concerning TaBr, I have not found a solution.

	On a related note, are there now more options for explicitly defining the oxidation state of metal atoms in custom ligand/prosthetic groups (i.e. so the correct scattering factors are used)?

Thanks for your help,
-Andy Torelli

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