Dear Jinyu, Are you sure you have AlF3? I mean, when you prepare your mixture to get AlF3 actually you produce AlF3 and AlF4 (Goldstein, 1964). Indeed depending on the initial concentration of F ion you used you may have a 50% of AlF3 and 50% of AlF4, and any of them could be bound to your protein. I cannot say from the image you sent but at certain resolutions it is easier to notice the difference due to geometry and F - Al distances.
Best, Marian > El 15 ago 2023, a las 2:31, Friday <jlliu20022...@gmail.com> escribió: > > Dear CCP4 community, > > I have a question for how to generate the correct cif file for a chemical > that I can't find the correct geometry for. Basically we used ALF3 for > mimicking the 3rd phosphate of a nucleotide and the water molecule is clearly > attacking the 3rd phosphate (ALF3) and formed a covalent bond to the ALF3 > (basically we have a leaving group of ALF3O. How do I make the correct cif > for this compound, I can't find this kind of compound anyway. Please see the > density of the CF3O in below. > > Your suggestions are highly appreciated. > > Jinyu > <image.png> > > 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/
