> On Feb 14, 2021, at 4:00 PM, CCP4BB automatic digest system
> <[email protected]> wrote:
>
> Date: Sat, 13 Feb 2021 20:24:07 -0500
> From: Nicholas Larsen <[email protected]
> <mailto:[email protected]>>
> Subject: Re: Bug in mmCIF handling of UNK residues?
>
> I hope this doesn't confuse the discussion, but my understanding was "UNK"
> stood for "unknown" residue and this will cause errors. UNK naming
> convention is the default output of Schrodinger when generating ligand PDB
> files. Coot will display the PDB containing "UNK" as a residue, but if you
> try to use the CIF file to real-space refine, the ligand will blow up. I
> found that renaming the residue in the output PDB and regenerating the CIF
> file with the corrected RESID name solved the problem. So in
> my experience, the problem is the name "UNK" and this just needs to be
> switched to something else. Has anyone else seen this?
> Nick
The PDB defines UNK as unknown amino acid. UNL is unknown ligand. N is
unknown nucleic acid.
--Eric
Eric Pettersen
UCSF Computer Graphics Lab
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