Dear Miha, This paper, weblink just below, I imagine will be of interest to you for such a case of occupancy estimation involving shared metals, in this case zinc and gallium:- https://journals.iucr.org/paper?hw5009 If you want uncertainty estimates too then JANA software gave them. Best wishes, John
Emeritus Professor John R Helliwell DSc > On 5 Mar 2025, at 13:07, Miha Pavšič <miha.pav...@fkkt.uni-lj.si> wrote: > > Dear all, > > I have a question regarding alternative ion occupancy refinement (anomalous). > > We are working with a dataset from a metal ion binding protein with two ion > binding sites, one predominantly occupied by Tb(III), the other by Ca(II). > Dataset contains anomalous signal, collected at 1.3 Å wavelength. The > expected occupancy (Tb+Ca) at each of the sites is believed to be 1 or very > close to 1. I am wondering if it is possible to somehow refine > (phenix.refine) using anomalous data a model with two alternative ions at > each site (i.e. Tb and Ca), or just place the predominant one at each of the > two sites and call it a day? > > Any hints much appreciated! > > Best regards, > Miha > > -- > Assoc. Prof. Miha Pavšič > University of Ljubljana, Faculty of Chemistry and Chemical Technology, Chair > of Biochemistry > Večna pot 113, SI-1000 Ljubljana, Slovenia > > ######################################################################## > > 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/ ######################################################################## 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/
