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Title: 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:
 [1]
  1. Los Alamos, NM
Issue Date:
Research Org.:
Los Alamos National Lab. (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}
}

Works referenced in this record:

MEED : a program package for electron-density-distribution calculation by the maximum-entropy method
journal, June 1993


Binding of N -acetylglucosamine to chicken egg lysozyme: a powder diffraction study
journal, November 2001


A Novel Approach for Characterizing Protein Ligand Complexes:  Molecular Basis for Specificity of Small-Molecule Bcl-2 Inhibitors
journal, February 2002


Affinity Capillary Electrophoresis−Mass Spectrometry for Screening Combinatorial Libraries
journal, January 1996


Combinatorial Organic Synthesis Using Parke-Davis's DIVERSOMER Method
journal, January 1996


On the Choice of an Optimal Wavelength in Macromolecular Crystallography
journal, July 1998


Lessons from the Immune System:  From Catalysis to Materials Science
journal, January 1996


The Protein Data Bank
journal, January 2000


SWISS-MODEL and the Swiss-Pdb Viewer: An environment for comparative protein modeling
journal, January 1997


SFCHECK : a unified set of procedures for evaluating the quality of macromolecular structure-factor data and their agreement with the atomic model
journal, January 1999


Kinetic analysis of monoclonal antibody-antigen interactions with a new biosensor based analytical system
journal, December 1991


Combinatorial Drug Discovery: Which Methods Will Produce the Greatest Value?
journal, April 1995


X-ray crystallographic studies of protein–ligand interactions
journal, October 2003


Proteins in organic solvents
journal, December 2001


PROCHECK: a program to check the stereochemical quality of protein structures
journal, April 1993


Multiple-Component Condensation Strategies for Combinatorial Library Synthesis
journal, January 1996


General principles of radioimmunoassay
journal, September 1968


PowderSolve – a complete package for crystal structure solution from powder diffraction patterns
journal, December 1999


Strategy and Tactics in Combinatorial Organic Synthesis. Applications to Drug Discovery
journal, January 1996


A note on the heavy-atom method
journal, June 1960


Design, Synthesis, and Evaluation of Small-Molecule Libraries
journal, January 1996


An amyloid-forming peptide from the yeast prion Sup35 reveals a dehydrated  -sheet structure for amyloid
journal, February 2001


X-Ray and Crystallographic Studies of Plant Virus Preparations. iii
journal, September 1941


Rietveld refinement guidelines
journal, February 1999


RESTRAIN : restrained structure-factor least-squares refinement program for macromolecular structures
journal, October 1989


Combined Rietveld and stereochemical restraint refinement of a protein crystal structure
journal, December 1999


Arrangement of protofilaments in two forms of tubulin crystal induced by vinblastine
journal, September 1984


The first protein crystal structure determined from high-resolution X-ray powder diffraction data: a variant of T 3 R 3 human insulin–zinc complex produced by grinding
journal, December 2000


X-LIGAND : an application for the automated addition of flexible ligands into electron density
journal, April 2001


Preparation of a microcrystalline suspension formulation of LysB28ProB29‐human insulin with ultralente properties
journal, September 1999


Which craft is best in bioinformatics?
journal, July 2001


Guest Editorial
journal, January 1996


Display of peptides and proteins on the surface of bacteriophage lambda.
journal, February 1995


Locating and characterizing binding sites on proteins
journal, May 1996