<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;"><div style="margin: 0px;">Dear colleagues,</div><div style="margin: 0px; min-height: 14px;"><br></div><div style="margin: 0px;">I am dealing with the refinement of a protein with 5 monomers in the asymmetric unit at 2.2 Å resolution. Four of them have correct geometry and good density map, however, the fifth molecule has poor density and bad geometry. Ramachandran plot is presents 91.05% (favored), 3.23 % (outliers). </div><div style="margin: 0px;">I have modified the occupancy of the molecule, the refinement results in 0.8 occupancy for this chain. I also tried to refined the structure without this chain, but the R values increased and the density map indicated that it should be there. I would like to refine this chain fixing the geometry of the others which are correct. Do you have any ideas about how to proceed?</div><div style="margin: 0px; min-height: 14px;"><br></div><div style="margin: 0px; min-height: 14px;"><br></div><div style="margin: 0px;">Some info:</div><div style="margin: 0px;">Protein residues 305 </div><div style="margin: 0px;">5 monomers in the a.u </div><div style="margin: 0px;">Space group C121 a=151.390, b= 67.81, c=155.420Å, 94.53º</div><div style="margin: 0px;">R value 0.23 / Rfree 0.28</div><p style="margin: 0px; min-height: 14px;"> <br class="webkit-block-placeholder"></p><div style="margin: 0px;">Many thanks,</div><div style="margin: 0px;"><br></div><div style="margin: 0px;">Noelia</div><div style="margin: 0px;"><br></div><div style="margin: 0px;"><br></div><br><br><div apple-content-edited="true">
<div style="color: rgb(0, 0, 0); letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;"><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; border-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-stroke-width: 0px;"><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;"><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; border-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-stroke-width: 0px;"><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;"><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; border-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-stroke-width: 0px;"><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;"><div>Noelia Bernardo García, PhD</div><div><b>Instituto de Química Física "Rocasolano"</b></div><div>Spanish National Research Council (CSIC)</div><div><b>c/ Serrano 119</b></div><div><b>28006 Madrid (Spain)</b></div><div>Phone: +34-91 561 94 00 (ext. 961107)</div><div>e-mail: <a href="mailto:xnoelia@iqfr.csic.es">xnoelia@iqfr.csic.es</a></div><div><br></div></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"></div><br class="Apple-interchange-newline"><br class="Apple-interchange-newline">
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