Dear Paul, The ACE group was refined (didn't move away) by "sphere refine". It seems to select appropriate link restraints based on model structure, since no LINK record in pdb was required. Great!
I also tried "sphere refine" to the C-terminal residue to which OXT atom was added, but a bit disappointed. The OXT is still pinned during the refine and won't move from the original position. There is a modification "data_mod_COO" in $CLIB/list/mon_lib_list.cif by which restraints for OXT can be added, but I wonder why Coot doesn't use it. Regards, Takaaki -----Original Message----- From: Paul Emsley [mailto:[email protected]] Sent: Tuesday, January 17, 2012 9:47 PM Subject: Re: N-terminal ACE restraints On 17/01/12 12:01, Takaaki Fukami wrote: > Dear Coot experts, > > I have a protein with an N-acetyl group at its N-terminal, and > want to refine it with coot & refmac5. > Refmac recognize the LINK and applied restraints in > $CLIB/list/mon_lib_list.cif. > > In Coot, when I "refine zone" from B0 to B1, the ACE group moved away > from the next PHE. They won't connect each other. Try sphere refine, that has more sophisticated linking rules. > > I extracted the data_link_ACE_C-N section from the mon_lib_list.cif file > and import it into Coot, but it didn't work. > > How do I include the link restraints into Coot? > It should Just Work. If it doesn't then I need to fix it. I've added this to my list. LINKRs for refinement are scheduled for 0.8. Regards, Paul.
