Re: [ccp4bb] RSCC for individual ligand conformers

[Robbie Joosten]

I suppose you can just remove the atoms for the other conformers and calculate the RSCC again. That said, I think doing all the conformers as one model of the ligand is the right thing to do. If you need to prove that you need to model all three conformers (instead of just one or two), you shouldn't calculate RSCCs individually but rather make alternative models where you only build two or one with the properly refined occupancies and B-factors for those alternative models.

HTH,

Robbie

On 9 Jan 2025 19:20, Matt McLeod <mjmcleo...@gmail.com> wrote:

Hi all,

We have modelled a ligand in three overlapping locations and jointly refined them as an ensemble of conformers.  Reviewers have requested the RSCC of each individual ligand conformer, but the PDB validation reports only report a single RSCC for all three ligands.  Is there a way to calculate the RSCC for each conformer separately?

Additionally, are there other metrics that we can supply to provide support the modelling of the three conformations? So far we have included the electron density maps prior and after refinement, composite omit maps and B-factor/occupancies.

Any guidance or advice woudl be appreciated,
Matt

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