I would second what Eleanor has to say about the relationship of your C2221 cell to the P212121 cell. When I have had cases where there is a peak in the self Patterson function that is as high as yours (99.471% is essentially 100%), it means that the peak at 1/2, 0, 0 in the self Patterson is equivalent in size to the origin peak of the self Patterson. This happened for me when I indexed the data with a unit cell that was twice the size of the correct cell. From what you present, it sounds as though you should try refining the model in the smaller, primitive cell.
Diana ************************************************** Diana R. Tomchick Professor Departments of Biophysics and Biochemistry UT Southwestern Medical Center 5323 Harry Hines Blvd. Rm. ND10.214A Dallas, TX 75390-8816 diana.tomch...@utsouthwestern.edu<mailto:diana.tomch...@utsouthwestern.edu> (214) 645-6383 (phone) (214) 645-6353 (fax) On Jul 20, 2023, at 10:10 PM, Lande <00008bc2565720d4-dmarc-requ...@jiscmail.ac.uk<mailto:00008bc2565720d4-dmarc-requ...@jiscmail.ac.uk>> wrote: EXTERNAL MAIL Dear Eleanor and Jon, Thank you for your replies. My good datasets are in P212121 space group and unit cell 56.67 60.53 67.51 90.00 90.00 90.00 ,2 copies in ASU. The tNCS one is in C2221 space group and unit cell 122.32 134.88 55.45 90.00 90.00 90.00. Matthews suggests 4 copies and I tried 4-6 copies to search in phaser (only 4 copies in solutions). For fractional coordinate, it is 1/2 and the Rfree/Rwork is 0.4877/0.4466. This is another topic I can hardly found in modern crystallography textbooks...... Here I also attached the self rotaion fuction. I guess there might be 8 peaks but honestly I have no idea how to read those graphs. There is another screenshot of "more tNCS" image. Many thanks to your help. regards, Lande Fu ________________________________ To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 CAUTION: This email originated from outside UTSW. Please be cautious of links or attachments, and validate the sender's email address before replying. <solvent coefficient.png><raw image another angle.png><self-rotation_fuction.png><fractional coordinate.png> ________________________________ UT Southwestern Medical Center The future of medicine, today. ######################################################################## 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/
