<div dir="ltr">I'm still having issues with taxol ligand (TA1), check out attached screenshot, despite using different methods (readyset, elbow,...etc) to generate the restraints and upgrading from v1.14 to v1.16. <div><br></div><div>I would appreciate your prompt feedback with this!<div><br></div><div><br></div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Jul 15, 2019 at 1:00 PM Pavel Afonine <<a href="mailto:pafonine@lbl.gov">pafonine@lbl.gov</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi Ahmad,<br>
> I used elbow to generate restraints for taxol using chemical <br>
> componenet and sdf file. I posted before to the list and Oleg was kind <br>
> enough to provide restraints generated by readyset. No matter what <br>
> restraints I use, the taxol is messed up!<br>
><br>
> The other thing is, the refinement keeps breaking the peptide bond at <br>
> a specific location! I would like to send some files to someone <br>
> privately to investigate!<br>
<br>
please send me files that show the issue:<br>
<br>
- model before and after refinement, and tell what residue number in <br>
what chain I need to look at;<br>
- map file and ligand CIF.<br>
<br>
Pavel<br>
<br>
</blockquote></div>