[phenixbb] 3Fe4S clusters in real-space refinement

[Nigel Moriarty]

Ed

It is true that FES has no right angles. I've been meaning to write it up
so maybe now...

Cheers

Nigel

---
Nigel W. Moriarty
Building 33R0349, Molecular Biophysics and Integrated Bioimaging
Lawrence Berkeley National Laboratory
Berkeley, CA 94720-8235
Phone : 510-486-5709     Email : NWMoriarty at LBL.gov
Fax   : 510-486-5909      Web  : CCI.LBL.gov
ORCID : orcid.org/0000-0001-8857-9464


On Sat, Apr 23, 2022 at 9:27 AM Edward Berry <berrye at upstate.edu> wrote:

> 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
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