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HI Dave, Have you tried PHASER. I think you might get all the four molecules in auto mode. PHASER does a great job and it should be already installed along with your ccp4i. Ivan On Fri, Oct 1, 2010 at 8:40 AM, David Roberts <[log in to unmask]> wrote: > Hi all, > > I'm relatively new to using CCP4 (I've done most of my crystallography > using x-plor, phases, etc...). But, I like ccp4, and so I'm using it in > concert with amore (which I know is part of the ccp4i build now) for > molecular replacement. > > I have a protein that I'm working on with data collected from Argonne. > There are many forms, and I have several of these forms collected (metal > bound, apo, mutants, etc...). I have a solution for a wild-type form, and > am presently working on solving a mutant form. For molecular replacement, I > used the wild type structure (obviously). It's a homodimer, so I tried > using both the monomer and the dimer form of the protein (it's possible that > the mutant is conformationally different from the wild type, so it's not a > clear-cut problem). > > Furthermore, they both crystallize in the same space group (P212121), but > unit cells are different (I don't have the exact numbers now, but the > general idea is the wild type is 30/60/120, while the mutant is 60/70/120). > As a result, the wild type has 2 monomers per asu while the mutant has 4 (I > think). > > When I look at results from mol rep (ccp4i, auto-molrep routine), I get 4 > molecules per asu with the monomer as a search. 2 of the molecules I think > are right (map is good - they form a good dimer, etc...), while I think 2 > are incorrect (the dimer overlaps, and it just doesn't look good). > > My question - finally - how can I run automolrep with one dimer fixed, > looking for the location of the other 2 monomers (so basically I want to fix > a dimer as part of my solution, and then search for the other 2 molecules in > the asu). I know it's probably simple and possible, but it's not a world I > am very familiar with (I seriously have just done MIR structures, they are > easy for me, I have had very little work with mol rep). Could I do this > with Amore as well (so fix 2 molecules and then look for an additional 2 > using amore). > > Thanks for the help. Have a great week-end > > Dave >