I have a question about the expanded syminfo labels in coot and the menu item : Extensions-Modelling-New Molecule from symop.
I have a dimer in the assymetric unit in which the two molecules that phaser picked as the solution do not share any contact area . I want to put chain A together with a symmetry generated B molecule. In my case the molecule that "should" represent B with a maximal interface with A has the expanded symmetry label in coot -X , Y + 1/2, -Z + (1 -1 1) & (1 0 0 ) I however cannot use this label in "get new molecule from symop" to give me the sym-mate with the maximum contact area because the translation is off. I am a little bad at visualizing the matrix operations to edit the matrix to get the right sym-mate. In the past I have done this in pymol where I use the "Action-generate- symmetry around a radius-100" and then gone hunting through the sym-mates pymol generates till I get the right one. My question is : Is there a way to accomplish this within coot..or am I not using the symop label properly. I also know the online PISA ebi web interface writes out the correct "B" molecule which maximizes the A-B interface. I could not get the ccp4 provided PISA to output the same --at least using the default ccp4i settings for PISA. Thanks Hari
