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 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/
