Dear Marius, it looks like you didn't receive an answer, yet. It would be easy in SHELXL. You may convert the PDB file to the starting instruction filewith PDB2INS.
Fixing any parameter is done by adding 10 to it, i.e. you can simply run awk on the ins-file to fix x,y,z and Uiso for structure 1, and leave structure 2 to be refined. Actually you would want to add 20 to Uiso and -20 to Uiso for structure 2 in order to refine the fraction of 1:2. Best, Tim On Wed, 28 Feb 2024 16:43:14 +0000 Marius Schmidt <smar...@uwm.edu> wrote: > Dear All, > can someone quickly update me with a > way to refine a mixture of structures in > refmac or phenix. > For example, the mixture consists of > 80 % structure 1 and 20 % structure 2. > It is important that structure 1 is kept > fixed (is not refined) and only structure > 2 is varied. > > Best > Marius > > > Marius Schmidt, Dr. rer. Nat. (habil.) > Professor > University of Wisconsin-Milwaukee > Kenwood Interdisciplinary Research Complex > Physics Department, Room 3087 > 3135 North Maryland Avenue > Milwaukee, Wi 53211 > phone (office): 1-414-229-4338 > phone (lab): 414-229-3946 > email: smar...@uwm.edu > https://uwm.edu/physics/people/schmidt-marius/ > https://sites.uwm.edu/smarius/ > https://www.bioxfel.org/ > Nature News and Views: > https://www.nature.com/articles/d41586-023-00504-4 > > > ######################################################################## > > 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/ -- -- Tim Gruene Head of the Centre for X-ray Structure Analysis Faculty of Chemistry University of Vienna Phone: +43-1-4277-70202 GPG Key ID = A46BEE1A ######################################################################## 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/
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