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<p class="MsoNormal"><span style="font-size:11.0pt">Hi Pavel,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Thanks! Yes, several others privately also pointed me to the newsletter. It’s precisely our scenario. Dropping the insertion codes solved my problem.
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Henry<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
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<p class="MsoNormal"><b><span style="color:black">From: </span></b><span style="color:black">Pavel Afonine <pafonine@lbl.gov><br>
<b>Date: </b>Tuesday, October 18, 2016 at 4:53 AM<br>
<b>To: </b>Christian Roth <christianroth034@gmail.com>, "van den Bedem, Henry" <vdbedem@slac.stanford.edu>, "phenixbb@phenix-online.org" <phenixbb@phenix-online.org><br>
<b>Subject: </b>Re: [phenixbb] constrain insertion codes to unit occupancy?<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-family:"Times New Roman""><o:p> </o:p></span></p>
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<p class="MsoNormal" style="margin-bottom:12.0pt">Hi Henry,<br>
<br>
first off you don't need to use insertion codes to do what you are trying to do.<br>
<br>
Second, it looks like this scenario is described in section 5 here (page 42):<br>
<br>
"13 typical occupancy refinement scenarios and available options in phenix.refine"<br>
<a href="https://www.phenix-online.org/newsletter/CCN_2015_07.pdf">https://www.phenix-online.org/newsletter/CCN_2015_07.pdf</a><br>
<br>
Please let me know if this is not your case, or it is still not clear, or you need help with this anyway..<br>
<br>
Good luck,<br>
Pavel<o:p></o:p></p>
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<p class="MsoNormal">On 10/17/16 11:05, Christian Roth wrote:<o:p></o:p></p>
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<p><span style="font-family:Arial">Hi Henry,</span><o:p></o:p></p>
<p><span style="font-family:Arial">have you created a proper constraint group including both compounds as described in the manual under special cases for occupancy refingement? That should work, I presume.
</span><o:p></o:p></p>
<p><span style="font-family:Arial"><br>
Cheers</span><o:p></o:p></p>
<p><span style="font-family:Arial">Christian</span><o:p></o:p></p>
<p><o:p> </o:p></p>
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<p class="MsoNormal">Am 15.10.2016 um 22:15 schrieb van den Bedem, Henry:<o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:11.0pt">Hi:</span><o:p></o:p></p>
<p class="MsoNormal"><span style="font-size:11.0pt"> </span><o:p></o:p></p>
<p class="MsoNormal"><span style="font-size:11.0pt">I’m refining a site where there’s two compounds, each at partial occupancy. I modeled that using alt codes and insertion codes combined, like this</span><o:p></o:p></p>
<p class="MsoNormal"><span style="font-size:11.0pt"> </span><o:p></o:p></p>
<p class="MsoNormal"><span style="font-size:11.0pt">ATOM 6500 CA ACYS B 101B</span><o:p></o:p></p>
<p class="MsoNormal"><span style="font-size:11.0pt">ATOM 6490 CA BXXX B 101A</span><o:p></o:p></p>
<p class="MsoNormal"><span style="font-size:11.0pt"> </span><o:p></o:p></p>
<p class="MsoNormal"><span style="font-size:11.0pt">How can I constrain the occupancies so that they sum to unity? I tried several option, but the distinct insertions seem to refine independently. Sorry if a similar question has been posted before, but I could
not find a solution searching phenixbb.</span><o:p></o:p></p>
<p class="MsoNormal"><span style="font-size:11.0pt"> </span><o:p></o:p></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Thanks!</span><o:p></o:p></p>
<p class="MsoNormal"><span style="font-size:11.0pt"> </span><o:p></o:p></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Henry</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-family:"Times New Roman""><br>
<br>
<o:p></o:p></span></p>
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