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<p class="MsoNormal"><span lang="EN-US">It did. Many thanks to both of you! <o:p>
</o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><b><span lang="EN-US" style="font-size:12.0pt;color:black">From:
</span></b><span lang="EN-US" style="font-size:12.0pt;color:black">Christian Roth <christianroth034@gmail.com><br>
<b>Date: </b>Tuesday, 17. July 2018 at 18:44<br>
<b>To</b></span><b><span style="font-size:12.0pt;color:black">: </span></b><span style="font-size:12.0pt;color:black">"jared.sampson@columbia.edu" <jared.sampson@columbia.edu><br>
<b>Cc: </b>Eike-Christian Schulz <eike.schulz@mpsd.mpg.de>, PHENIX user mailing list <phenixbb@phenix-online.org><br>
<b>Subject: </b>Re: [phenixbb] FW: Occupancy / alternate conformation Refinement<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">I think Jareds line should do the trick.<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Christian<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">On Tue, Jul 17, 2018 at 6:28 PM Jared Sampson <<a href="mailto:jared.sampson@columbia.edu">jared.sampson@columbia.edu</a>> wrote:<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:10.0pt;font-family:Helvetica">Hi Eike - <o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:10.0pt;font-family:Helvetica"><o:p> </o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:10.0pt;font-family:Helvetica">There is no space between the altloc and residue name fields in the PDB format (per <a href="http://www.wwpdb.org/documentation/file-format-content/format33/sect9.html#HETATM" target="_blank">HETATM
specification</a>). Here, the residue name is FAH, and the altloc is A/B. Try:<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:10.0pt;font-family:Helvetica"><o:p> </o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"> chain C and resseq 1 and altloc B and resname FAH and name C3<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Hope that helps. <o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
<p class="MsoNormal" style="margin-left:36.0pt">Cheers, <o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Jared<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
<p class="m1725080374147738858airmailon" style="margin-left:36.0pt">On July 17, 2018 at 12:11:37 PM, Schulz, Eike-Christian (<a href="mailto:eike.schulz@mpsd.mpg.de" target="_blank">eike.schulz@mpsd.mpg.de</a>) wrote:<o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:36.0pt">
<span lang="EN-US">Any idea how I can select only 1 out of the 2 alternate conformations ?</span><o:p></o:p></p>
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<span lang="EN-US"> </span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:36.0pt">
<span lang="EN-US">My PDB file:</span><o:p></o:p></p>
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<span lang="EN-US"> </span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:36.0pt">
<span lang="EN-US" style="font-family:Consolas">HETATM 5039 OT AFAH C 1 10.082 15.814 2.201 0.50 24.78 O
</span><o:p></o:p></p>
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<span lang="EN-US" style="font-family:Consolas">HETATM 5040 C AFAH C 1 10.568 15.712 3.241 0.50 28.20 C
</span><o:p></o:p></p>
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<span lang="EN-US" style="font-family:Consolas">HETATM 5041 O AFAH C 1 11.451 16.466 3.591 0.50 22.71 O
</span><o:p></o:p></p>
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<span style="font-family:Consolas">HETATM 5042 C3 AFAH C 1 10.136 14.590 4.170 0.50 19.02 C
</span><o:p></o:p></p>
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<span style="font-family:Consolas">HETATM 5043 F AFAH C 1 9.265 13.714 3.608 0.50 34.13 F
</span><o:p></o:p></p>
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<span style="font-family:Consolas">HETATM 5044 OT BFAH C 1 10.119 15.728 2.366 0.50 24.78 O
</span><o:p></o:p></p>
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<span style="font-family:Consolas">HETATM 5045 C BFAH C 1 10.613 15.673 3.487 0.50 28.20 C
</span><o:p></o:p></p>
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<span lang="EN-US" style="font-family:Consolas">HETATM 5046 O BFAH C 1 11.519 16.468 3.737 0.50 22.71 O
</span><o:p></o:p></p>
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<span lang="EN-US" style="font-family:Consolas">HETATM 5047 C3 BFAH C 1 10.307 14.473 4.424 0.50 19.02 C
</span><o:p></o:p></p>
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<span lang="EN-US"> </span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:36.0pt">
<span lang="EN-US">I provide </span><o:p></o:p></p>
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<span lang="EN-US"> </span><o:p></o:p></p>
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<span lang="EN-US" style="font-family:Consolas">refinement.geometry_restraints.edits {</span><o:p></o:p></p>
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<span lang="EN-US" style="font-family:Consolas"> bond {</span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:36.0pt">
<span lang="EN-US" style="font-family:Consolas"> action = *add</span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:36.0pt">
<span lang="EN-US" style="font-family:Consolas"> atom_selection_1 = chain A and resseq 110 and name OD2</span><o:p></o:p></p>
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<span lang="EN-US" style="font-family:Consolas"> atom_selection_2 = chain C and resseq 1 and resname BFAH and name C3</span><o:p></o:p></p>
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<span lang="EN-US" style="font-family:Consolas"> distance_ideal = 1.43</span><o:p></o:p></p>
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<span lang="EN-US" style="font-family:Consolas"> sigma = 0.04</span><o:p></o:p></p>
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<span lang="EN-US" style="font-family:Consolas"> slack = None</span><o:p></o:p></p>
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<span lang="EN-US" style="font-family:Consolas"> }</span><o:p></o:p></p>
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<span lang="EN-US" style="font-family:Consolas"> }</span><o:p></o:p></p>
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<span lang="EN-US"> </span><o:p></o:p></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:36.0pt">
<span lang="EN-US">But the result is:</span><o:p></o:p></p>
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<span lang="EN-US"> </span><o:p></o:p></p>
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<span lang="EN-US" style="font-family:Consolas">Sorry: No atom selected: "chain C and resseq 1 and resname BFAH and name C3"</span><o:p></o:p></p>
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<span lang="EN-US"> </span><o:p></o:p></p>
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<span lang="EN-US"> </span><o:p></o:p></p>
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<span lang="EN-US">Cheers, </span><o:p></o:p></p>
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<span lang="EN-US"> </span><o:p></o:p></p>
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<span lang="EN-US">Eike</span><o:p></o:p></p>
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<span lang="EN-US"> </span><o:p></o:p></p>
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<span lang="EN-US"> </span><o:p></o:p></p>
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<span lang="EN-US"> </span><o:p></o:p></p>
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<span lang="EN-US"> </span><o:p></o:p></p>
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<b><span style="font-size:12.0pt;color:black">From: </span></b><span style="font-size:12.0pt;color:black">Christian Roth <<a href="mailto:christianroth034@gmail.com" target="_blank">christianroth034@gmail.com</a>><br>
<b>Date: </b>Tuesday, 17. July 2018 at 16:03<br>
<b>To: </b>Eike-Christian Schulz <<a href="mailto:eike.schulz@mpsd.mpg.de" target="_blank">eike.schulz@mpsd.mpg.de</a>><br>
<b>Cc: </b>PHENIX user mailing list <<a href="mailto:phenixbb@phenix-online.org" target="_blank">phenixbb@phenix-online.org</a>><br>
<b>Subject: </b>Re: [phenixbb] FW: Occupancy / alternate conformation Refinement</span><o:p></o:p></p>
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<o:p></o:p></p>
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Ahh I see. Yes I think you are better off letting the Asn be an amino acid and have the ligand on its own. with an appropriate link record.<o:p></o:p></p>
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<o:p></o:p></p>
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Good luck!<o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt">
Christian<o:p></o:p></p>
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<o:p></o:p></p>
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<o:p></o:p></p>
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On Tue, Jul 17, 2018 at 3:52 PM Schulz, Eike-Christian <<a href="mailto:eike.schulz@mpsd.mpg.de" target="_blank">eike.schulz@mpsd.mpg.de</a>> wrote:<o:p></o:p></p>
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<span lang="EN-US">Hi Christian, </span><o:p></o:p></p>
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<span lang="EN-US"> </span><o:p></o:p></p>
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<span lang="EN-US">the Asn side chain is to which the ligand attaches has only 1 conformation – hence the occupancy for all these atoms is 1.
</span><o:p></o:p></p>
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<span lang="EN-US"> </span><o:p></o:p></p>
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<span lang="EN-US">… but using a LINK might be a good option. </span><o:p></o:p></p>
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<span lang="EN-US"> </span><o:p></o:p></p>
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<span lang="EN-US">Thanks, </span><o:p></o:p></p>
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<span lang="EN-US"> </span><o:p></o:p></p>
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<span lang="EN-US">Eike</span><o:p></o:p></p>
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<span lang="EN-US"> </span><o:p></o:p></p>
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<span lang="EN-US"> </span><o:p></o:p></p>
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<span lang="EN-US"> </span><o:p></o:p></p>
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<b><span lang="EN-US" style="font-size:12.0pt;color:black">From: </span></b><span lang="EN-US" style="font-size:12.0pt;color:black">Christian Roth <<a href="mailto:christianroth034@gmail.com" target="_blank">christianroth034@gmail.com</a>><br>
<b>Date: </b>Tuesday, 17. July 2018 at 15:25<br>
<b>To: </b>Eike-Christian Schulz <eike.schu</span><span style="font-size:12.0pt;color:black"><a href="mailto:lz@mpsd.mpg.de" target="_blank">lz@mpsd.mpg.de</a>><br>
<b>Cc: </b>PHENIX user mailing list <<a href="mailto:phenixbb@phenix-online.org" target="_blank">phenixbb@phenix-online.org</a>><br>
<b>Subject: </b>Re: [phenixbb] FW: Occupancy / alternate conformation Refinement</span><o:p></o:p></p>
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<o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt">
Hi Eike, <o:p></o:p></p>
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why have some of your ligand atoms have occupancy of 1 and some 0.5.? I have had thought all atoms of the ligand are 0.5 for the two states and you create a link for one of them to which is the intermediate. You might have to add a constrained group as well,
though nowadays phenix might handle that automatically.<o:p></o:p></p>
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<o:p></o:p></p>
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Cheers<o:p></o:p></p>
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<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt">
Christian<o:p></o:p></p>
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<o:p></o:p></p>
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On Tue, Jul 17, 2018 at 3:15 PM Schulz, Eike-Christian <<a href="mailto:eike.schulz@mpsd.mpg.de" target="_blank">eike.schulz@mpsd.mpg.de</a>> wrote:<o:p></o:p></p>
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Dear all, <br>
<br>
In one of my structures I appear to have a mixed state between a covalently bound intermediate and the free substrate occupying _almost_ the same position. I can model the states nicely in coot, but during refinement the molecules “fly” apart - although
the occupancy was limited to 0.5 for their overlapping atoms. <br>
<br>
I have tried to model the free ligand as an alternate conformation of the covalent intermediate:
<br>
<br>
HETATM 852 N ASB A 110 10.523 15.702 10.022 1.00 14.48 N
<br>
HETATM 853 CA ASB A 110 9.974 15.713 8.664 1.00 15.11 C
<br>
HETATM 854 C ASB A 110 8.635 16.385 8.683 1.00 14.31 C
<br>
HETATM 855 O ASB A 110 8.563 17.443 9.233 1.00 13.03 O
<br>
HETATM 856 CB ASB A 110 10.053 14.307 8.091 1.00 11.72 C
<br>
HETATM 857 CG ASB A 110 9.774 14.157 6.621 1.00 15.26 C
<br>
HETATM 858 OD1 ASB A 110 10.688 14.485 5.644 1.00 19.29 O
<br>
HETATM 859 OD2 ASB A 110 8.693 13.880 6.340 1.00 13.36 O
<br>
HETATM 860 C1 AASB A 110 10.637 15.649 3.353 0.50 27.61 C
<br>
HETATM 861 C2 AASB A 110 10.231 14.480 4.266 0.50 32.98 C
<br>
HETATM 862 O1 AASB A 110 11.505 16.454 3.690 0.50 31.63 O
<br>
HETATM 863 O2 AASB A 110 10.085 15.787 2.280 0.50 21.80 O
<br>
HETATM 4742 O2 BASB A 110 10.072 15.815 2.191 0.50 24.78 O
<br>
HETATM 4743 C1 BASB A 110 10.573 15.717 3.221 0.50 28.20 C
<br>
HETATM 4744 O1 BASB A 110 11.449 16.458 3.619 0.50 22.71 O
<br>
HETATM 4745 C2 BASB A 110 10.107 14.567 4.152 0.50 19.02 C
<br>
HETATM 4746 F BASB A 110 9.287 13.735 3.610 0.50 34.13 F<br>
<br>
Although I have provided a new CIF file for the ligand named according to the alternate conformation this causes phenix to crash.
<br>
<br>
How can I correctly refine these overlapping atoms ?<br>
<br>
Thanks for your advice, <br>
<br>
Eike<br>
<br>
<br>
<br>
<br>
<br>
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