Hi Ian, AFAIK there is no clean solution for this and I imagine this problem goes very deep into the internal representation of the model in REFMAC. That said, 1 in 6 missing PDB-REDO entries is caused by this problem, so a solution would be very welcome.
Cheers, Robbie > -----Original Message----- > From: CCP4 bulletin board <CCP4BB@JISCMAIL.AC.UK> On Behalf Of Ian > Tickle > Sent: Wednesday, December 2, 2020 15:02 > To: CCP4BB@JISCMAIL.AC.UK > Subject: [ccp4bb] Refmac not handling microheterogeneity? > > > Dear All > > I just downloaded a PDB file (7A5V) from the EBI server, tried to run Refmac > on it and got the error: > > ERROR: in chain A residue: 279 different residues have the same number > There is an error in the input coordinate file > > At least one the chains has 2 residues with the same number ===> Error: > Problem with coordinate file > > > and indeed residue A279 has: > > ATOM 2354 N ATHR A 279 138.241 168.068 154.050 0.50 27.65 N > > and > ATOM 2361 N BLYS A 279 138.238 168.081 154.020 0.50 32.20 N > and the same for all the other atoms in the residues. > > Searching the CCP4BB archives for "microheterogeneity" I see that this has > been discussed before and apparently it should "just work" if there are alt > atom indicators (check) and occupancies add up to <= 1 (check). I must say I > also was of the impression that it "just worked" so I'm a bit confused now > why it doesn't. > > Version info: > DISTRIB_DESCRIPTION="Ubuntu 20.04.1 LTS" > ### CCP4 7.1.008: Refmac version 5.8.0267 : 24/08/20## > > Is there some other hack I need to do to get it to work? > > Cheers > > -- Ian > > > > > ________________________________ > > > 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/
