<div dir="ltr">Aaron<div><br></div><div>Can you send me the files. The x-ray data is not required for debugging.</div><div><br clear="all"><div><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div dir="ltr"><div dir="ltr">Cheers<div><br></div><div>n++<br><div><br></div><div>---</div><div>Nigel W. Moriarty<br>Building 33R0349, Molecular Biophysics and Integrated Bioimaging</div><div>Lawrence Berkeley National Laboratory<br>Berkeley, CA 94720-8235<br>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></div></div></div></div></div></div></div><br></div></div><br><div class="gmail_quote"><div dir="ltr">On Mon, Nov 19, 2018 at 2:57 PM Aaron Oakley <<a href="mailto:aarono@uow.edu.au">aarono@uow.edu.au</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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Salve!
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<div>I am refining a protein/ligand complex where the ligand is bound with two conformers.</div>
<div>Conformer A is covalently bound to a cysteine residue.</div>
<div>Conformer B is free.</div>
<div>I have prepared an appropriate cif dictionary for the ligand including info on handling the link.</div>
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<div>The problem is that during refinement, non-bonded interactions between the two conformers appear to not be switched off and their geometry becomes distorted.</div>
<div>Is this diagnosis correct? If so, is there a way to manually switch off interactions?</div>
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<div>With thanks,</div>
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<div>a++</div>
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<b><span style="font-size:10pt;font-family:"Times New Roman",serif">Aaron Oakley</span></b><span style="font-size:9pt"><br>
</span><span style="font-size:10pt;font-family:"Times New Roman",serif">Associate Professor</span><span style="font-size:9pt"><br>
</span><span style="font-size:10pt;font-family:"Times New Roman",serif">School of Chemistry and Molecular Bioscience | Molecular Horizons | Faculty of Science, Medicine and Health </span><span style="font-size:9pt"><br>
</span><span style="font-size:10pt;font-family:"Times New Roman",serif">University of Wollongong NSW 2522 Australia</span><span style="font-size:9pt"><br>
</span><b><span style="font-size:10pt;font-family:"Times New Roman",serif">T </span></b><span style="font-size:10pt;font-family:"Times New Roman",serif">+61 2 4221 4347 | <b>F </b>+61 2 4221 4287</span><span style="font-size:9pt"><u></u><u></u></span></p>
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