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.
I would appreciate your prompt feedback with this!
On Mon, Jul 15, 2019 at 1:00 PM Pavel Afonine
Hi Ahmad,
I used elbow to generate restraints for taxol using chemical componenet and sdf file. I posted before to the list and Oleg was kind enough to provide restraints generated by readyset. No matter what restraints I use, the taxol is messed up!
The other thing is, the refinement keeps breaking the peptide bond at a specific location! I would like to send some files to someone privately to investigate!
please send me files that show the issue:
- model before and after refinement, and tell what residue number in what chain I need to look at; - map file and ligand CIF.
Pavel
