Analysis of macromolecules, ligands and macromolecule-ligand complexes
Abstract
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.
- Inventors:
-
- Los Alamos, NM
- Issue Date:
- Research Org.:
- Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 985694
- Patent Number(s):
- 7469036
- Application Number:
- 10/159,958
- Assignee:
- Los Alamos National Security, LLC (Los Alamos, NM)
- Patent Classifications (CPCs):
-
G - PHYSICS G01 - MEASURING G01N - INVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIR CHEMICAL OR PHYSICAL PROPERTIES
- DOE Contract Number:
- W-7405-ENG-36
- Resource Type:
- Patent
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Von Dreele, Robert B. Analysis of macromolecules, ligands and macromolecule-ligand complexes. United States: N. p., 2008.
Web.
Von Dreele, Robert B. Analysis of macromolecules, ligands and macromolecule-ligand complexes. United States.
Von Dreele, Robert B. Tue .
"Analysis of macromolecules, ligands and macromolecule-ligand complexes". United States. https://www.osti.gov/servlets/purl/985694.
@article{osti_985694,
title = {Analysis of macromolecules, ligands and macromolecule-ligand complexes},
author = {Von Dreele, Robert B},
abstractNote = {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.},
doi = {},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2008},
month = {12}
}
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