Just to add to Hari's question: I tried to show a user how to do the same thing last week, and found it much too complicated. I'd love to see a function that lets me swap chains with their symmetry mates - this situation comes up all the time and I've also had to resort to PyMOL in the past. Ideally there would be a menu item that would direct me to select a chain, then pop up a dialog box showing a list of symmetry operators, similar to the rotamer selection dialog.
thanks, Nat On Wed, Oct 23, 2013 at 8:48 AM, hari jayaram <hari...@gmail.com> wrote: > 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 > > > >
