Hello Tomohide--
> I have a question regarding distance restraints. Would it possible
> to include the EPR-derived distance distribution (distance &
> population) for the two points (e.g. paramagnetic centers) in the
> protein? I would appreciate it if you could kindly show me how to
> set up the restraints.
>
This is a problem we are actively considering. Up to this point we
have been using a restraint involving the average distance or
distances. For the former, we have used NOEPot with 'average' aveType,
and an aveExp=-1, where averaging is typically performed over multiple
tag conformations. For the case where there are two peaks in the
distance distribution and the identities of the contributors is
unknown we have used a separate term- the reference is
T. Schmidt, C.D. Schwieters, and G.M. Clore, ``Spatial
domain organization within the homodimeric p66 precursor of
HIV-1 reverse transcriptase probed by double electron-electron
resonance EPR,'' Proc. Natl. Acad. Sci., U. S. A. 116,
17809-17816 (2019)
As for the more general fitting of the entire distance distribution,
please stay tuned.
best regards--
Charles
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