Oh, I was thinking more primitively: I would just open a PDB file with my favorite text editor and type in an ATOM record -:) As simple as this!
Pavel On Sat, May 5, 2012 at 2:29 PM, Nat Echols <[email protected]>wrote: > On Sat, May 5, 2012 at 2:23 PM, Pavel Afonine <[email protected]> wrote: > > may be I'm missing something but I think all you need to do is to place > (add > > to PDB file) a Zn2+ into a blob of density that you believe that Zn > belongs > > to, and then most of refinement tools will take care of it > automatically. So > > I'm not seeing why you need "files for a Zn atom ...". I guess the task > is > > as simple as I just wrote, isn't it? > > Not quite - as Roger noted, the charge would need to be set > separately. (Actually, having Coot do this automatically for ions > would be a very nice feature, and hopefully not difficult to add - or > alternately, make this an option in the pointer atoms dialog.) This > probably won't make a huge difference at most resolutions since the > B-factor will soak up some of the discrepancy, but it may result in > cleaner maps. > > -Nat >
