On Sat, May 5, 2012 at 2:23 PM, Pavel Afonine <[log in to unmask]> 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
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