Belated happy 2019, everyone. For whatever obscure reason, I need to refine a model that has two different residue types as alternate conformers with the same residue ID. Presented with a pdb file that has such feature, Refmac fails saying this
ERROR: in chain A residue: 443 > 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 > Check above to see error > ===> Error: Problem with coordinate file There are several ways of getting around this I can think of. Perhaps duplicate chain with strict NCS for all but the residue in question could work. Perhaps adding this residue as two separate chains and then adding enough LINK records to keep things in place could. Either solution here is inelegant and requires reformating pdb file back to sanity prior to deposition. Is there some way to allow different geometries for alternate conformers that is native to Refmac? Cheers, Ed. PS. I know that phenix.refine takes the mixed name pdb file straight up. I still want to be able to refine such structure with refmac (and buster, actually, but that's a question I already asked in the appropriate forum. Edwin Pozharski, PhD, Assistant Professor University of Maryland, Baltimore ---------------------------------------------- When the Way is forgotten duty and justice appear; Then knowledge and wisdom are born along with hypocrisy. When harmonious relationships dissolve then respect and devotion arise; When a nation falls to chaos then loyalty and patriotism are born. ------------------------------ / Lao Tse / ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1
