I agree you should describe, and deposit what you have along with the
experimental data.
Then if anyone really wants to examine the structure in more detail,
they can.
Perhaps we need an extra PDB record (ILLDEF - for ill-defined )
Eleanor
Richard Gillilan wrote:
> I'm sure many of you have been in this situation before, so I would be
> interested in your opinion.
>
> I'm about to submit a paper containing the structure of a liganded
> protein. The ligand itself is rather uninteresting, but it induces an
> important conformational change. I solved a second structure
> containing another different ligand which induces the same
> conformational change. Sadly, stereochemical inhomogeneity in the
> ligand results in poorly defined and ambiguous ligand density,
> nonetheless, the conformational change is very distinct and
> well-defined in the omit map (even better than the first ligand). My
> inclination is to at least mention the results, if not include them
> in, say, the supplementary materials to the paper. The structure is
> not technically necessary to the case, but would strengthen the
> argument. I don't feel that the ligand density is well resolved enough
> to warrant deposition.
>
> How much would you, as a reader, want to see? Crystallization
> conditions, unit cell, space group? Omit maps with very
> partially-built ligand? Nothing at all?
>
>
> Richard Gillilan
> MacCHESS
> Cornell
>
>
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