skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Preliminary time-of-flight neutron diffraction study on diisopropyl fluorophosphatase (DFPase) from Loligo vulgaris

Abstract

Diisopropyl fluorophosphatase (DFPase) effectively hydrolyzes a number of organophosphorus nerve agents, including sarin, cyclohexylsarin, soman and tabun. Neutron diffraction data have been collected from DFPase crystals to 2.2 Å resolution in an effort to gain further insight into the mechanism of this enzyme. The enzyme diisopropyl fluorophosphatase (DFPase) from Loligo vulgaris is capable of decontaminating a wide variety of toxic organophosphorus nerve agents. DFPase is structurally related to a number of enzymes, such as the medically important paraoxonase (PON). In order to investigate the reaction mechanism of this phosphotriesterase and to elucidate the protonation state of the active-site residues, large-sized crystals of DFPase have been prepared for neutron diffraction studies. Available H atoms have been exchanged through vapour diffusion against D{sub 2}O-containing mother liquor in the capillary. A neutron data set has been collected to 2.2 Å resolution on a relatively small (0.43 mm{sup 3}) crystal at the spallation source in Los Alamos. The sample size and asymmetric unit requirements for the feasibility of neutron diffraction studies are summarized.

Authors:
 [1];  [2];  [1];  [3];  [1];  [4];  [4];  [3];  [1]
  1. Institute of Biophysical Chemistry, J. W. Goethe University Frankfurt, Max-von-Laue-Strasse 9, D-60438 Frankfurt (Germany)
  2. (Germany)
  3. (United States)
  4. Bioscience Division, Los Alamos National Laboratory, Los Alamos, NM 87545 (United States)
Publication Date:
OSTI Identifier:
22360253
Resource Type:
Journal Article
Resource Relation:
Journal Name: Acta Crystallographica. Section F; Journal Volume: 63; Journal Issue: Pt 1; Other Information: PMCID: PMC2330113; PMID: 17183172; PUBLISHER-ID: ll5096; OAI: oai:pubmedcentral.nih.gov:2330113; Copyright (c) International Union of Crystallography 2007; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United Kingdom
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ATOMS; CRYSTALS; DIFFUSION; NEUTRON DIFFRACTION; NEUTRONS; REACTION KINETICS; RESOLUTION; SPALLATION; TIME-OF-FLIGHT METHOD

Citation Formats

Blum, Marc-Michael, Bundeswehr Institute of Pharmacology and Toxicology, Neuherbergstrasse 11, D-80937 Munich, Koglin, Alexander, Department of Biological Chemistry and Molecular Pharmacology, Harvard Medical School, Boston, MA 02115, Rüterjans, Heinz, Schoenborn, Benno, Langan, Paul, Department of Chemistry, University of Toledo, Toledo, OH 53606, and Chen, Julian C.-H., E-mail: chen@chemie.uni-frankfurt.de. Preliminary time-of-flight neutron diffraction study on diisopropyl fluorophosphatase (DFPase) from Loligo vulgaris. United Kingdom: N. p., 2007. Web. doi:10.1107/S1744309106052924.
Blum, Marc-Michael, Bundeswehr Institute of Pharmacology and Toxicology, Neuherbergstrasse 11, D-80937 Munich, Koglin, Alexander, Department of Biological Chemistry and Molecular Pharmacology, Harvard Medical School, Boston, MA 02115, Rüterjans, Heinz, Schoenborn, Benno, Langan, Paul, Department of Chemistry, University of Toledo, Toledo, OH 53606, & Chen, Julian C.-H., E-mail: chen@chemie.uni-frankfurt.de. Preliminary time-of-flight neutron diffraction study on diisopropyl fluorophosphatase (DFPase) from Loligo vulgaris. United Kingdom. doi:10.1107/S1744309106052924.
Blum, Marc-Michael, Bundeswehr Institute of Pharmacology and Toxicology, Neuherbergstrasse 11, D-80937 Munich, Koglin, Alexander, Department of Biological Chemistry and Molecular Pharmacology, Harvard Medical School, Boston, MA 02115, Rüterjans, Heinz, Schoenborn, Benno, Langan, Paul, Department of Chemistry, University of Toledo, Toledo, OH 53606, and Chen, Julian C.-H., E-mail: chen@chemie.uni-frankfurt.de. Mon . "Preliminary time-of-flight neutron diffraction study on diisopropyl fluorophosphatase (DFPase) from Loligo vulgaris". United Kingdom. doi:10.1107/S1744309106052924.
@article{osti_22360253,
title = {Preliminary time-of-flight neutron diffraction study on diisopropyl fluorophosphatase (DFPase) from Loligo vulgaris},
author = {Blum, Marc-Michael and Bundeswehr Institute of Pharmacology and Toxicology, Neuherbergstrasse 11, D-80937 Munich and Koglin, Alexander and Department of Biological Chemistry and Molecular Pharmacology, Harvard Medical School, Boston, MA 02115 and Rüterjans, Heinz and Schoenborn, Benno and Langan, Paul and Department of Chemistry, University of Toledo, Toledo, OH 53606 and Chen, Julian C.-H., E-mail: chen@chemie.uni-frankfurt.de},
abstractNote = {Diisopropyl fluorophosphatase (DFPase) effectively hydrolyzes a number of organophosphorus nerve agents, including sarin, cyclohexylsarin, soman and tabun. Neutron diffraction data have been collected from DFPase crystals to 2.2 Å resolution in an effort to gain further insight into the mechanism of this enzyme. The enzyme diisopropyl fluorophosphatase (DFPase) from Loligo vulgaris is capable of decontaminating a wide variety of toxic organophosphorus nerve agents. DFPase is structurally related to a number of enzymes, such as the medically important paraoxonase (PON). In order to investigate the reaction mechanism of this phosphotriesterase and to elucidate the protonation state of the active-site residues, large-sized crystals of DFPase have been prepared for neutron diffraction studies. Available H atoms have been exchanged through vapour diffusion against D{sub 2}O-containing mother liquor in the capillary. A neutron data set has been collected to 2.2 Å resolution on a relatively small (0.43 mm{sup 3}) crystal at the spallation source in Los Alamos. The sample size and asymmetric unit requirements for the feasibility of neutron diffraction studies are summarized.},
doi = {10.1107/S1744309106052924},
journal = {Acta Crystallographica. Section F},
number = Pt 1,
volume = 63,
place = {United Kingdom},
year = {Mon Jan 01 00:00:00 EST 2007},
month = {Mon Jan 01 00:00:00 EST 2007}
}