I would like to compare an X-ray structure (pdb file) to an electron crystallography data. The problem is that the EM xtal (P3 packing) is the {1 1 1} view of the x-ray (P21212 packing). I managed to rotate the molecule to the desired view but I don't know how to modify the coordinates to the EM unit cell. I figured out the transformation matrix that needs to be applied, but is there a program that modifies PDB files like this (pdbset doesn't).
Thanks a lot for the help,
Daphna.
-- Daphna Frenkiel Dept. Organic Chemistry Weizmann Institute of Science Rehovot, 76100, Israel Tel: (972)-8-934-2513 Fax: (972)-8-934-4142 E-mail: daphna.frenkiel@weizmann.ac.il