herman.schreu...@sanofi.com wrote:
I would process or expand the data to P1, also expand your pdb file to P1 and refine in P1 to see what happens. I would also run Phaser or some other molecular replacement program on the P1 data to see what comes out.
process or expand? I don't understand how there can really be a choice here. If the data is expanded from higher symmetry, it will precisely have that higher symmetry, i.e. all reflections that were equivalent in the higher symmetry will be identical. Any information about asymmetry was lost when the data were merged in the higher symmetry space group. Won't refinement by minimizing a target function have exactly the same solution? Or not exactly, because the refinement program can introduce asymmetry by allowing different phases for the equivalent reflections. But where is the information to generate that asymmetry coming from? There is probably something I'm missing here, but i would definitely reprocess in the lower symmetry if the rotation angle was sufficient to give good completeness. eab
