Skip to Content
Find More Like This
Return to Search

Analysis of macromolecules, ligands and macromolecule-ligand complexes

United States Patent

December 23, 2008
View the Complete Patent at the US Patent & Trademark Office
Los Alamos National Laboratory - Visit the Technology Transfer Division Website
A method for determining atomic level structures of macromolecule-ligand complexes through high-resolution powder diffraction analysis and a method for providing suitable microcrystalline powder for diffraction analysis are provided. In one embodiment, powder diffraction data is collected from samples of polycrystalline macromolecule and macromolecule-ligand complex and the refined structure of the macromolecule is used as an approximate model for a combined Rietveld and stereochemical restraint refinement of the macromolecule-ligand complex. A difference Fourier map is calculated and the ligand position and points of interaction between the atoms of the macromolecule and the atoms of the ligand can be deduced and visualized. A suitable polycrystalline sample of macromolecule-ligand complex can be produced by physically agitating a mixture of lyophilized macromolecule, ligand and a solvent.
Von Dreele; Robert B. (Los Alamos, NM)
Los Alamos National Security, LLC (Los Alamos, NM)
10/ 159,958
May 31, 2002
STATEMENT REGARDING FEDERALLY SPONSORED RESEARCH OR DEVELOPMENT This invention was made with government support under Contract No. W-7405-ENG-36 awarded by the U.S. Department of Energy. The government may have certain rights in the invention.