[phenixbb] 3Fe4S clusters in real-space refinement

[Edward Berry]

One correction- FES also has no right angles, according to
phenix-dev-3885/modules/chem_data/geostd/f/data_FES.cif
and high resolution structure 1rie.pdb

Edward Berry wrote on 4/18/2022 2:45 PM:
> Have you seen:
> Iron–sulfur clusters have no right angles
> Nigel W. Moriarty and Paul D. Adams, Acta Cryst. (2019). D75, 16–20
> <https://urldefense.com/v3/__http://journals.iucr.org/d/issues/2019/01/00/rr5165/index.html__;!!GobTDDpD7A!LEnAcDFRC92WSnBlUHJGND4kpEeQ1VfcfijkF0tiCj-ey7kd48VL1HPG1qv7hMdt5UTkH1zEygjMf1LawuU$ >
> 
> The Phenix F3S library worked well for our Complex II structures a few years back. And those structures definitely confirm that the angles are not 90* for F3S. (FES Fe2S2 has close to right angles, I think)
> You have to be sure that the atoms are arranged in the same way as in the model or the restraints will try to invert your cluster;, and that the Cys ligands connect to the right irons.
> Ed