> On 17 Mar 2023, at 08:57, Manfred S. Weiss > <manfred.we...@helmholtz-berlin.de> wrote: > > In my view, the best approach is to build the side chains in their > most plausible conformation, or maybe in 2 or 3 or 5 different > conformations, and let the ADPs refine freely.
One point I don’t think has been mentioned so far in this interesting debate is how do you ensure that none of the atoms in these conformations gets moved by the refinement program such that one plausible conformation becomes a rotamer outlier after refinement? I would think that most structural biologists would agree that a rotamer that is an outlier and is unsupported by electron density is hard to justify. Huw ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing list hosted by www.jiscmail.ac.uk, terms & conditions are available at https://www.jiscmail.ac.uk/policyandsecurity/
