Hi Herman, Whatcheck does his as well for the metals. Chloride is not highly coordinated, likes nitrogens, and has long coordination lengths (over 3A). Sulfate gives huge blobs and sticks out in difference density or ridiculously low B-factors.
HTH, Robbie Sent from my Windows 10 device ________________________________ From: CCP4 bulletin board <CCP4BB@JISCMAIL.AC.UK> on behalf of Christian Roth <christianroth...@gmail.com> Sent: Tuesday, July 31, 2018 2:47:25 PM To: CCP4BB@JISCMAIL.AC.UK Subject: Re: [ccp4bb] identifying bound ions Hi Herman, out of the top of my head I think there is an option in Coot to check if the water is highly coordinated and might be an ion and I think there was also a function in Phenix to check for ions. Cheers Christian <herman.schreu...@sanofi.com<mailto:herman.schreu...@sanofi.com>> schrieb am Di., 31. Juli 2018, 14:39: Dear BB, I know it has been discussed some time ago, but a google search did not come up with anything useful. I need a program which analyzes the bound waters and suggests whether a particular water might be a chloride, calcium, sulfate, sodium or something else. Preferably a program that can be run off-line (not a web server), but if there is no choice, we will use a webserver as well. Thank you for your suggestions! Herman ________________________________ 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 ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1
