Dear colleagues, When using the LINK command in refmac5 version 5.5.0109 between symmetry related molecules as below
LINK P DC B 119 1.61 O3' DA B 125 1555 2555 p LINK O3' DA B 125 1.61 P DC B 119 1555 3555 p LINK P DG C 209 1.61 O3' DT D 108 1555 3555 p LINK O3' DT D 108 1.61 P DG C 209 1555 2555 p the output looks incorrect. For each link defined I also got the same link to the wrong symmetry molecule i.e. in addition the links above (apparently) I am also getting: LINK P DC B 119 1.61 O3' DA B 125 1555 3555 p LINK O3' DA B 125 1.61 P DC B 119 1555 2555 p LINK P DG C 209 1.61 O3' DT D 108 1555 2555 p LINK O3' DT D 108 1.61 P DG C 209 1555 3555 p and these ones screws up the refinement. Am I writing the symmetry operators in the wrong position? so that refmac5 interprets the second operator as BOTH 2555 and 3555?? I am trying to repeat refinement of 3GBI using the same asymmetric unit and LINKs as the original authors did. Without the links the refinement is ok however correctly inserted links would make it even better since I get bumps instead of a covalent bond at the LINK positions. Best regards, Martin WARNING : chain BB is cyclic ? I am repeating the refinement of 3GBI Martin Moche, Ph.D. Head of Protein Crystallography Karolinska Institutet MBB/PSF Scheeles väg 2 171 77 Stockholm Sweden phone: +46-8-524 868 43 mobile: +46-73-322 93 27 fax: +46-8-524 868 68 email: martin.mo...@ki.se<mailto:martin.mo...@ki.se>
