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Salve!
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<div class="">I am refining a protein/ligand complex where the ligand is bound with two conformers.</div>
<div class="">Conformer A is covalently bound to a cysteine residue.</div>
<div class="">Conformer B is free.</div>
<div class="">I have prepared an appropriate cif dictionary for the ligand including info on handling the link.</div>
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<div class="">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 class="">Is this diagnosis correct? If so, is there a way to manually switch off interactions?</div>
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<div class="">With thanks,</div>
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<div class="">a++</div>
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<b class=""><span style="font-size: 10pt; font-family: "Times New Roman", serif;" class="">Aaron Oakley</span></b><span style="font-size: 9pt;" class=""><br class="">
</span><span style="font-size: 10pt; font-family: "Times New Roman", serif;" class="">Associate Professor</span><span style="font-size: 9pt;" class=""><br class="">
</span><span style="font-size: 10pt; font-family: "Times New Roman", serif;" class="">School of Chemistry and Molecular Bioscience | Molecular Horizons | Faculty of Science, Medicine and Health </span><span style="font-size: 9pt;" class=""><br class="">
</span><span style="font-size: 10pt; font-family: "Times New Roman", serif;" class="">University of Wollongong NSW 2522 Australia</span><span style="font-size: 9pt;" class=""><br class="">
</span><b class=""><span style="font-size: 10pt; font-family: "Times New Roman", serif;" class="">T </span></b><span style="font-size: 10pt; font-family: "Times New Roman", serif;" class="">+61 2 4221 4347 | <b class="">F </b>+61 2 4221 4287</span><span style="font-size: 9pt;" class=""><o:p class=""></o:p></span></p>
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