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Hi Scott,<br>
<br>
you can specify new solvent chain ID, it is under solvent
parameters:<br>
<br>
Refinement settings -> All parameters -> Ordered solvent ->
Output chain id<br>
<br>
Pavel<br>
<br>
<div class="moz-cite-prefix">On 6/19/14, 9:46 AM, Scott Lovell
wrote:<br>
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<p class="MsoNormal"><span
style="font-family:"Arial","sans-serif"">Hi
All,<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-family:"Arial","sans-serif""><o:p> </o:p></span></p>
<p class="MsoNormal"><span
style="font-family:"Arial","sans-serif"">I’m
refining a structure (dev-1726) that contains 24 protein
subunits which are assigned to chains A-X in the PDB file.
Chains Y and Z are assigned to a couple of ligands and the
ordered solvent molecules are chain w (lower case). I
decided to give the “Update waters” option a try during
refinement but it seems that the chain ID of the ordered
solvent is changed to chain S by default. Since I already
have a protein subunit assigned to chain S, the following
error is obtained when I try to open the model in Coot
(ERROR 39 READ: Duplicate sequence number and insertion
code.). To enable visualization of the model in Coot, I can
of course manually change the chain ID for the ordered
solvent in the output PDB file using a text editor.
However, is there a way to override the ordered solvent
default chain ID in Phenix to prevent duplication?<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-family:"Arial","sans-serif""><o:p> </o:p></span></p>
<p class="MsoNormal"><span
style="font-family:"Arial","sans-serif"">Thanks,<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-family:"Arial","sans-serif"">Scott<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-family:"Arial","sans-serif""><o:p> </o:p></span></p>
<p class="MsoNormal"><span
style="font-size:10.0pt;font-family:"Arial","sans-serif"">__________________________________<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:10.0pt;font-family:"Arial","sans-serif"">Scott
Lovell Ph.D., Director<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:10.0pt;font-family:"Arial","sans-serif"">Protein
Structure Laboratory<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:10.0pt;font-family:"Arial","sans-serif"">University
of Kansas<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:10.0pt;font-family:"Arial","sans-serif"">Del
Shankel Structural Biology Center<o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
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