Analysis of macromolecules, ligands and macromolecule-ligand complexes

Von Dreele, Robert B

Title: Analysis of macromolecules, ligands and macromolecule-ligand complexes

Patent · Tue Dec 23 00:00:00 EST 2008

OSTI ID:985694

Von Dreele, Robert B ^[1]

Los Alamos, NM

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.

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Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE

DOE Contract Number:: W-7405-ENG-36

Assignee:: Los Alamos National Security, LLC (Los Alamos, NM)

Patent Number(s):: 7,469,036

Application Number:: 10/159,958

OSTI ID:: 985694

Country of Publication:: United States

Language:: English

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