Hi Mike, My gut feeling is that the accuracy will be around 10%. However it will depend very much how far the two conformation overlap, or not overlap and how good the data is. If there are large non-overlapping regions, accuracy may be better.
Best, Herman Von: CCP4 bulletin board <CCP4BB@JISCMAIL.AC.UK> Im Auftrag von Harry Powell Gesendet: Dienstag, 29. November 2022 13:01 An: CCP4BB@JISCMAIL.AC.UK Betreff: Re: [ccp4bb] occupancy factors for alternate conformations and alternate ligands Hi MIke Beyond the obvious that they should sum to no more than unity, if they are similar to or not hugely greater than other temperature factors in your structure, they are probably okay. People often apply restraints or constraints to keep the temperature factors similar for equivalent atoms in different partially occupied conformations, but I’m not sure there is a real justification for this apart from making the solution refine more stably. No doubt someone here will correct me! Harry > On 28 Nov 2022, at 19:31, Michael Colaneri > <colane...@oldwestbury.edu<mailto:colane...@oldwestbury.edu>> wrote: > > Dear colleagues, > If I have alternate ligands overlapping in the same electron density or > alternate conformations of the protein chain overlapping in the same electron > density, how accurate are the occupancy factors? (Res 2A - temp factors are > fine) > Thanks, Mike Colaneri > > To unsubscribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1<https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1> ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1<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<http://www.jiscmail.ac.uk/CCP4BB>, a mailing list hosted by www.jiscmail.ac.uk<http://www.jiscmail.ac.uk>, terms & conditions are available at https://www.jiscmail.ac.uk/policyandsecurity/<https://www.jiscmail.ac.uk/policyandsecurity> ######################################################################## 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/
