<html><head><meta http-equiv="Content-Type" content="text/html charset=iso-8859-1"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Hi all,<div>I am refining a pretty high resolution structure (1.65Å, <i>P</i>1) with two tetramers of the protein in the ASU using Phenix dev 1630.</div><div>Refinement statistics looks really good, R=0.16 Rf=0.18, maps are very clear. However, several sulphur atoms of the protein, and in particular the phosphorous atoms of its cofactor NAD have inflated B-factors, along with distinct FoFc peaks. For instance B-factors for a Met with very well defined density: CB=19.7, CG=27.5, SD=62.2, CE=38.4</div><div><br></div><div>For some of the residues it is comparable when I refine with or without TLS groups. I used one group per chain of this compact protein, the cofactor is part of each TLS group. Restraints for NAD were generated via eLBOW. When I refine the structure in refmac, using either the standard cif file or the eLBOW generated one, B-factors remain low.</div><div><br></div><div>Any ideas? I am happy to share the data. It is a SSGCID target and will be in the PDB shortly anyway.</div><div><br></div><div>Thanks,</div><div>Jan</div><div><br></div><div><br></div><div><br><div apple-content-edited="true">
<span class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; font-size: medium; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div style="font-size: 12px; ">--</div><div style="font-size: 12px; ">Jan Abendroth</div><div style="font-size: 12px; ">Emerald BioStructures</div><div style="font-size: 12px; ">Seattle / Bainbridge Island WA, USA</div><div style="font-size: 12px; "><div>home: Jan.Abendroth_at_gmail.com</div><div>work: JAbendroth_at_embios.com</div><div><a href="http://www.emeraldbiostructures.com">http://www.emeraldbiostructures.com</a></div></div></div></span></span>
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