Hi Sonja, The restraint file for MRD is indeed wrong in CCP4. You can correct that by changing the file MRD.cif in your CCP4 installation (in Linux: $CLIBD_Mon/m/MRD.cif). Where it says 'both' you should change it to 'negative'.
HTH, Robbie > -----Original Message----- > From: Mailing list for users of COOT Crystallographic Software > <[email protected]> On Behalf Of Sonja Minniberger > Sent: Friday, November 6, 2020 18:15 > To: [email protected] > Subject: MPD vs MRD > > Dear all, > > I have a 1.47A crystal structure with a racemic mixture of (4S) and (4R) 2- > Methyl-2,4-pentanediol. It's listed in the monomer library as MPD and MRD > respectively. But when I use "get monomer" in coot either gives the same > molecule (namely the 4S or MPD), colored green and yellow in the attached > files. The magenta molecule shows MRD downloaded from the PDB chemical > component database. > > In the monomer library both are listed. > > Am I missing something ? > > Thanks, > Sonja > > > ############################################################### > ######### > > To unsubscribe from the COOT list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=COOT&A=1 > > This message was issued to members of www.jiscmail.ac.uk/COOT, a mailing > list hosted by www.jiscmail.ac.uk, terms & conditions are available at > https://www.jiscmail.ac.uk/policyandsecurity/ ######################################################################## To unsubscribe from the COOT list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=COOT&A=1 This message was issued to members of www.jiscmail.ac.uk/COOT, a mailing list hosted by www.jiscmail.ac.uk, terms & conditions are available at https://www.jiscmail.ac.uk/policyandsecurity/
