<div dir="ltr"><div class="gmail_extra"><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-color:rgb(204,204,204);border-left-style:solid;padding-left:1ex"><div dir="ltr"><div class="gmail_extra"><div class="gmail_quote"><span class=""><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-color:rgb(204,204,204);border-left-style:solid;padding-left:1ex"><div dir="ltr"><br></div></blockquote></span></div><div class="gmail_extra"><br></div>A more recent survey could possibly be of help to you</div></div></blockquote><div><br></div><div>Yes, I'd been looking at Zheng et al's 2008 <a href="http://www.ncbi.nlm.nih.gov/pmc/articles/PMC2872550/">paper</a> reporting the NEIGHBORHOOD database, and the Fe-ligand distances that I observe in my structure are significantly outside of this range (by up to ~35%). I'm going to further into this and maybe pose the question to a broader audience at some point.</div><div> </div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-color:rgb(204,204,204);border-left-style:solid;padding-left:1ex"><div dir="ltr"><div class="gmail_extra"> but you have data that may be telling you what you need to do. You can also add a slack option to the edit which makes the potential well flat bottomed. If you made it say 0.2 then the metal coordinate would be very flexible and you wouldn't have the nonbonded term pushing them apart.</div></div></blockquote><div><br></div><div>Ah! I hadn't known about the slack parameter; now I know (this is now bookmarked: <a href="http://www.phenix-online.org/download/documentation/cci_apps/structure_refinement.html">http://www.phenix-online.org/download/documentation/cci_apps/structure_refinement.html</a>). Thanks to you both!</div><div><br></div><div>Emily.</div><div><br></div><div><br></div><div><br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-color:rgb(204,204,204);border-left-style:solid;padding-left:1ex"><div dir="ltr"><div class="gmail_extra"><span class=""><br><br><br clear="all"><div><div><div dir="ltr">Cheers<div><br></div><div>Nigel<div><br></div><div>---</div><div>Nigel W. Moriarty<br>Building 64R0246B, Physical Biosciences Division<br>Lawrence Berkeley National Laboratory<br>Berkeley, CA 94720-8235<br>Phone : <a href="tel:510-486-5709" value="+15104865709" target="_blank">510-486-5709</a> Email : NWMoriarty@LBL.gov<br>Fax : <a href="tel:510-486-5909" value="+15104865909" target="_blank">510-486-5909</a> Web : <a href="http://CCI.LBL.gov" target="_blank">CCI.LBL.gov</a></div></div></div></div></div>
</span></div></div>
</blockquote></div><br></div></div>