I like to try molrep with something missing from the search model so that I can see if the resulting map includes density for something that I know should be there but the computer doesn’t. As others have pointed out, it also bolsters believability if the result agrees with a self-rotation function and shows nice packing.
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Phoebe A. Rice Dept. of Biochem & Mol. Biol. and Committee on Microbiology https://voices.uchicago.edu/phoebericelab/ From: CCP4 bulletin board <CCP4BB@JISCMAIL.AC.UK> on behalf of Robert S Phillips <p...@uga.edu> Reply-To: Robert S Phillips <p...@uga.edu> Date: Wednesday, November 13, 2019 at 8:33 AM To: "CCP4BB@JISCMAIL.AC.UK" <CCP4BB@JISCMAIL.AC.UK> Subject: [ccp4bb] difficult molecular replacement solution I have been working on a protein structure which has been hard to solve by molecular replacement. Unit cell: (60.6, 172.34, 196.42, 90, 90, 90) Space group: P 21 21 21 The problem is that the homologues have only ~20% identity, and there are multiple chains in the asymmetric unit. The question is how many. It could be 4, 5, or 6 chains. N solvent P 4 0.602 3.09 0.225 5 0.502 2.47 0.388 6 0.403 2.06 0.229 I have run PHASER with 4, 5 and 6 chains. I allowed it to search all possible space groups, and P212121 was the best solution. These are the results. N LLG TFZ 4 104.9 7.5 5 137.5 7.7 6 166.2 8.3 Am I correct to conclude that there are 6 chains in the asymmetric unit? Rob Robert S. Phillips Professor of Chemistry and of Biochemistry and Molecular Biology University of Georgia Athens, GA 30602 Phone: (706) 542-1996 Fax: (706) 542-9454 E-mail: rsphill...@chem.uga.edu Web: http://tryptophan.net<https://pod51004.outlook.com/owa/redir.aspx?C=ccbf42ffea5f48b1bf8e9bb950454bab&URL=http%3a%2f%2ftryptophan.net> ________________________________ To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1 ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1
