<div dir="ltr">Ed<div><br></div><div>It is true that FES has no right angles. I've been meaning to write it up so maybe now...</div><div><br clear="all"><div><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><font face="arial, sans-serif">Cheers</font><div><font face="arial, sans-serif"><br></font></div><div><font face="arial, sans-serif">Nigel</font><div><font face="arial, sans-serif"><br></font></div><div><font face="arial, sans-serif">---</font></div><div><font face="arial, sans-serif">Nigel W. Moriarty<br>Building 33R0349, Molecular Biophysics and Integrated Bioimaging</font></div><div><font face="arial, sans-serif">Lawrence Berkeley National Laboratory</font><br><font face="arial, sans-serif">Berkeley, CA 94720-8235</font><br><font face="arial, sans-serif">Phone : 510-486-5709 Email : NWMoriarty@LBL.gov<br>Fax : 510-486-5909 Web : <a href="http://CCI.LBL.gov" target="_blank">CCI.LBL.gov</a></font></div></div><div><font face="arial, sans-serif"><span style="color:rgb(73,74,76)">ORCID : </span><font color="#494a4c"><a href="https://orcid.org/0000-0001-8857-9464" target="_blank">orcid.org/0000-0001-8857-9464</a></font></font><br></div></div></div></div></div></div></div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, Apr 23, 2022 at 9:27 AM Edward Berry <<a href="mailto:berrye@upstate.edu">berrye@upstate.edu</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">One correction- FES also has no right angles, according to<br>
phenix-dev-3885/modules/chem_data/geostd/f/data_FES.cif<br>
and high resolution structure 1rie.pdb<br>
<br>
Edward Berry wrote on 4/18/2022 2:45 PM:<br>
> Have you seen:<br>
> Iron–sulfur clusters have no right angles<br>
> Nigel W. Moriarty and Paul D. Adams, Acta Cryst. (2019). D75, 16–20<br>
> <<a href="https://urldefense.com/v3/__http://journals.iucr.org/d/issues/2019/01/00/rr5165/index.html__;!!GobTDDpD7A!LEnAcDFRC92WSnBlUHJGND4kpEeQ1VfcfijkF0tiCj-ey7kd48VL1HPG1qv7hMdt5UTkH1zEygjMf1LawuU$" rel="noreferrer" target="_blank">https://urldefense.com/v3/__http://journals.iucr.org/d/issues/2019/01/00/rr5165/index.html__;!!GobTDDpD7A!LEnAcDFRC92WSnBlUHJGND4kpEeQ1VfcfijkF0tiCj-ey7kd48VL1HPG1qv7hMdt5UTkH1zEygjMf1LawuU$</a> ><br>
> <br>
> 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)<br>
> 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.<br>
> Ed<br>
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