<p dir="ltr">Hi Helena, <br>
Indeed you have to group the relevant aa and the respective water together in a constrained group to avoid your problem and get the occupancies add up to 1. This us described in the manual under occupancy refinement. I can't access the manual at the moment to give you a more detailed answer.</p>
<p dir="ltr">Cheers</p>
<p dir="ltr">Christian</p>
<div class="gmail_quote">On 11 Jan 2016 11:56, "Helena Taberman" <<a href="mailto:helena.taberman@uef.fi">helena.taberman@uef.fi</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div style="word-wrap:break-word">
Hi,
<div><br>
</div>
<div>I’m trying to refine a structure determined to 1.6 Å resolution. There’s several residues with additional conformations and waters with partial occupancies stating that they would be there when the conformation of the residues allows it. When
I try to refine these conformations and partially occupied waters together the refinement kicks the second conformations and water molecules out of their densities, since they are obviously too close to the other additional conformations of the residues or
the following residues. What could I do? Should I somehow group them together or what?</div>
<div><br>
</div>
<div>Best regards,</div>
<div>Helena</div>
<div><br>
</div>
<div>
<div style="color:rgb(0,0,0);letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;word-wrap:break-word">
Helena Taberman, Ph.D.<br>
<br>
University of Eastern Finland<br>
Department of Chemistry<br>
Joensuu Campus<br>
P.O. Box 111<br>
FI-80101 Joensuu, FINLAND<br>
<br>
Mobile: <a href="tel:%2B358%2050%20337%202488" value="+358503372488" target="_blank">+358 50 337 2488</a><br>
<br>
</div>
</div>
<br>
</div>
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