This is best done by calculating the structure factors for the part you want to fix. (make sure the occupancies are set yo 0.8) The REFMAC hklout will contain F SIGF etc plus FCALC PHIcalc for that bit Define this file as your input hkl Then refine the 20% structure (occs=0.2) with input LABI FP=F SIGFP=SIGf FPARTi=FCALC_80% PHIPARTi-PHIC THis will refine the 20% part and add on the structure factors from the 80% without any refinement of that.. Eleanor
On Tue, 5 Mar 2024 at 13:32, Martin Malý <martin.maly...@email.cz> wrote: > Dear Marius, > > could the 'refinement exclude' keyword for refmac5 help? > refinement exclude all from [residue] [chain] to [residue] [chain] > > Best regards, > Martin > > On Tue, 2024-03-05 at 14:06 +0100, Ilme Schlichting wrote: > > Dear Marius, > > Thomas discussed this issue in great detail in the supplement of our > recent publication > https://www.nature.com/articles/s41586-024-07032-9 > > Good luck, > > Ilme > > On 28/02/2024 17:43, Marius Schmidt 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://uwm.edu/physics/people/schmidt-marius/> > https://sites.uwm.edu/smarius/ <https://sites.uwm.edu/smarius/> > https://www.bioxfel.org/ <https://www.bioxfel.org/> > Nature News and Views: > https://www.nature.com/articles/d41586-023-00504-4 > <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 > <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 > ######################################################################## 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/
