List of works - Leighton Coates

A Structural Study of CESA1 Catalytic Domain of Arabidopsis Cellulose Synthesis Complex: Evidence for CESA Trimers

scientific article published on 10 November 2015

A Structural Study of Norovirus 3C Protease Specificity: Binding of a Designed Active Site-Directed Peptide Inhibitor

scientific article

A neutron Laue diffraction study of endothiapepsin: implications for the aspartic proteinase mechanism

scientific article

A suite-level review of the neutron single-crystal diffraction instruments at Oak Ridge National Laboratory

Active-Site Protonation States in an Acyl-Enzyme Intermediate of a Class A β-Lactamase with a Monobactam Substrate

scientific article published on 24 October 2016

Anomalous X-ray diffraction studies of ion transport in K channels

scientific article published in Nature Communications

Atomic resolution analysis of the catalytic site of an aspartic proteinase and an unexpected mode of binding by short peptides

scientific article

BraggNet: integrating Bragg peaks using neural networks

scientific article published on 26 July 2019

Corrigendum to "Evolution and Characterization of a New Reversibly Photoswitching Chromogenic Protein, Dathail" [J. Mol. Biol., 428, (2016), 1776-89].

scientific article published on 11 September 2016

Cryo-neutron crystallographic data collection and preliminary refinement of left-handed Z-DNA d(CGCGCG)

scientific article published on 21 September 2018

Cryogenic neutron protein crystallography: routine methods and potential benefits

Cryotrapping peroxide in the active site of human mitochondrial manganese superoxide dismutase crystals for neutron diffraction

scientific article published in 2022

Crystallization and preliminary X-ray characterization of the 2,4'-dihydroxyacetophenone dioxygenase from Alcaligenes sp. 4HAP

scientific article

Crystallization and preliminary X-ray diffraction analysis of the protease from Southampton norovirus complexed with a Michael acceptor inhibitor

scientific article

Crystallization of a potassium ion channel and X-ray and neutron data collection

scientific article published on 21 May 2019

Defining the Specificity of Carbohydrate–Protein Interactions by Quantifying Functional Group Contributions

scientific article published on 22 August 2018

Direct determination of protonation states and visualization of hydrogen bonding in a glycoside hydrolase with neutron crystallography

scientific article

Dynamic Behavior of Oligomeric Inorganic Pyrophosphatase Explored by Quasielastic Neutron Scattering

scientific article published on 10 August 2012

Elucidation of hydrogen bonding patterns in ligand-free, lactose- and glycerol-bound galectin-3C by neutron crystallography to guide drug design.

scientific article published on 19 April 2018

Enzymes for heme biosynthesis are found in both the mitochondrion and plastid of the malaria parasite Plasmodium falciparum

scientific article (publication date: March 2004)

Evolution and characterization of a new reversibly photoswitching chromogenic protein, Dathail

scientific article

Ewald: an extended wide-angle Laue diffractometer for the second target station of the Spallation Neutron Source.

scientific article published on 26 July 2017

Exploring the Mechanism of β-Lactam Ring Protonation in the Class A β-lactamase Acylation Mechanism Using Neutron and X-ray Crystallography

scientific article

Five atomic resolution structures of endothiapepsin inhibitor complexes: implications for the aspartic proteinase mechanism

scientific article

Genetically encoded fragment-based discovery of glycopeptide ligands for carbohydrate-binding proteins

scientific article

Heterologous expression, purification, crystallization and preliminary X-ray analysis of Trichoderma reesei xylanase II and four variants

scientific article published on 27 February 2013

High-resolution structure of myo-inositol monophosphatase, the putative target of lithium therapy

scientific article (publication date: May 2005)

Hit Expansion of a Noncovalent SARS-CoV-2 Main Protease Inhibitor

scientific article published on 04 April 2022

Hydrogen Location in Stages of an Enzyme-Catalyzed Reaction: Time-of-Flight Neutron Structure of d -Xylose Isomerase with Bound d -Xylulose † ‡

scientific article

Improving the accuracy and resolution of neutron crystallographic data by three-dimensional profile fitting of Bragg peaks in reciprocal space

scientific article published on 29 October 2018

Inhibitor binding influences the protonation states of histidines in SARS-CoV-2 main protease

scientific article published on 10 September 2020

Inorganic pyrophosphatase crystals from Thermococcus thioreducensfor X-ray and neutron diffraction

scientific article

Ion permeation in potassium ion channels

scientific article published on 01 April 2020

Large-volume protein crystal growth for neutron macromolecular crystallography

scientific article

Locating active-site hydrogen atoms in D-xylose isomerase: time-of-flight neutron diffraction

scientific article

Mannobiose Binding Induces Changes in Hydrogen Bonding and Protonation States of Acidic Residues in Concanavalin A As Revealed by Neutron Crystallography

scientific article published on 28 August 2017

Molecular Mechanism of Enzymatic Chlorite Detoxification: Insights from Structural and Kinetic Studies.

scientific article published on 13 October 2017

Neutron and Atomic Resolution X-ray Structures of a Lytic Polysaccharide Monooxygenase Reveal Copper-Mediated Dioxygen Binding and Evidence for N-Terminal Deprotonation

scientific article

Neutron and X-ray Crystal Structures of a Perdeuterated Enzyme Inhibitor Complex Reveal the Catalytic Proton Network of the Toho-1 -Lactamase for the Acylation Reaction

scientific article

Neutron diffraction analysis of Pseudomonas aeruginosa peptidyl-tRNA hydrolase 1.

scientific article published on 19 February 2016

Neutron diffraction studies of Escherichia coli dihydrofolate reductase complexed with methotrexate

scholarly article

Neutron diffraction studies of a class A beta-lactamase Toho-1 E166A/R274N/R276N triple mutant

scientific article

New sources and instrumentation for neutrons in biology

scientific article published on January 2008

Optimizing Crystal Size of Photosystem II by Macroseeding: Toward Neutron Protein Crystallography.

scientific article

Perdeuteration, crystallization, data collection and comparison of five neutron diffraction data sets of complexes of human galectin-3C

scientific article

Preface: Special Topic on Advances in Modern Neutron Diffraction at Oak Ridge National Laboratory

Preliminary joint neutron time-of-flight and X-ray crystallographic study of human ABO(H) blood group A glycosyltransferase

scientific article

Preliminary neutron and ultrahigh-resolution X-ray diffraction studies of the aspartic proteinase endothiapepsin cocrystallized with a gem-diol inhibitor

scientific article published on 30 November 2007

Preliminary neutron diffraction analysis of challenging human manganese superoxide dismutase crystals

scientific article published on 29 March 2017

Probing the role of the conserved residue Glu166 in a class A β-lactamase using neutron and X-ray protein crystallography

scientific article published on 24 January 2020

Prospects for atomic resolution and neutron crystallography in drug design.

scientific article published on February 2004

Protein crystallization and initial neutron diffraction studies of the photosystem II subunit PsbO.

scientific article

Protein structures by spallation neutron crystallography.

scientific article published on 18 April 2008

Purification, crystallization and preliminary crystallographic analysis of a thermostable endonuclease IV from Thermotoga maritima

scientific article

Recent improvements to the macromolecular neutron diffractometer MaNDi at the Spallation Neutron Source

scholarly article by Leighton Coates published 2 October 2015 in Neutron News

Recombinant production, crystallization and X-ray crystallographic structure determination of peptidyl-tRNA hydrolase fromSalmonella typhimurium

scientific article

Recombinant production, crystallization and X-ray crystallographic structure determination of the peptidyl-tRNA hydrolase ofPseudomonas aeruginosa

scientific article

Redox manipulation of the manganese metal in human manganese superoxide dismutase for neutron diffraction

scientific article published on 21 September 2018

Room-temperature X-ray crystallography reveals the oxidation and reactivity of cysteine residues in SARS-CoV-2 3CL Mpro: insights into enzyme mechanism and drug design

scientific article published on 21 September 2020

Room-temperature neutron and X-ray data collection of 3CL Mpro from SARS-CoV-2

scientific article published on 15 September 2020

Spallation Neutron Source Second Target Station Integrated Systems Update

article

Structural plasticity of SARS-CoV-2 3CL Mpro active site cavity revealed by room temperature X-ray crystallography

scientific article published on 24 June 2020

Structural plasticity of the selectivity filter in a nonselective ion channel

scientific article published on 02 April 2021

Structural studies of substrate and product complexes of 5-aminolaevulinic acid dehydratase from humans, Escherichia coli and the hyperthermophile Pyrobaculum calidifontis

scientific article published in January 2017

Structure of Chlorobium vibrioforme 5-aminolaevulinic acid dehydratase complexed with a diacid inhibitor

scientific article published on 19 November 2005

Structure of the endonuclease IV homologue fromThermotoga maritimain the presence of active-site divalent metal ions

scientific article

Structure of yeast 5-aminolaevulinic acid dehydratase complexed with the inhibitor 5-hydroxylaevulinic acid

scientific article published on 16 August 2005

Substrate Binding Induces Conformational Changes in a Class A β-lactamase That Prime It for Catalysis

Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19

scientific article published on 29 July 2020

Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19

scientific article published on 16 December 2020

Synthesis, capillary crystallization and preliminary joint X-ray and neutron crystallographic study of Z-DNA without polyamine at low pH.

scientific article

The 1.1 Å resolution structure of a periplasmic phosphate-binding protein from Stenotrophomonas maltophilia: a crystallization contaminant identified by molecular replacement using the entire Protein Data Bank

scientific article

The 1.6A X-ray structure of the unusual c-type cytochrome, cytochrome cL, from the methylotrophic bacterium Methylobacterium extorquens

scientific article published on 5 January 2006

The Catalytic Mechanism of an Aspartic Proteinase Explored with Neutron and X-ray Diffraction

scientific article

The Macromolecular Neutron Diffractometer MaNDi at the Spallation Neutron Source

scholarly article by Leighton Coates et al published 18 July 2015 in Journal of Applied Crystallography

The Neutron Macromolecular Crystallography Instruments at Oak Ridge National Laboratory: Advances, Challenges, and Opportunities

scholarly article by Flora Meilleur et al published 11 October 2018 in Crystals

The X-ray structure of the plant like 5-aminolaevulinic acid dehydratase from Chlorobium vibrioforme complexed with the inhibitor laevulinic acid at 2.6 A resolution

scientific article

The X-ray structure of yeast 5-aminolaevulinic acid dehydratase complexed with two diacid inhibitors

scientific article

The active site protonation states of perdeuterated Toho-1 β-lactamase determined by neutron diffraction support a role for Glu166 as the general base in acylation

scientific article

The atomic resolution structure of methanol dehydrogenase from Methylobacterium extorquens.

scientific article

The macromolecular neutron diffractometer (MaNDi) at the Spallation Neutron Source, Oak Ridge: enhanced optics design, high-resolution neutron detectors and simulated diffraction

scholarly article by Leighton Coates et al published 15 April 2010 in Journal of Applied Crystallography

The macromolecular neutron diffractometer at the spallation neutron source

scientific article published on 03 January 2020

The mechanisms of catalysis and ligand binding for the SARS-CoV-2 NSP3 macrodomain from neutron and x-ray diffraction at room temperature

scientific article published on 27 May 2022

The rise of neutron cryo-crystallography

The structure of Toho1 β-lactamase in complex with penicillin reveals the role of Tyr105 in substrate recognition

scientific article

The structure of a potassium-selective ion channel reveals a hydrophobic gate regulating ion permeation

scientific article published on 25 July 2020

The structure of endothiapepsin complexed with the gem-diol inhibitor PD-135,040 at 1.37 A

scientific article (publication date: June 2003)

Towards cryogenic neutron crystallography on the reduced form of [NiFe]-hydrogenase

scientific article published on 17 September 2020

Understanding the pH-Dependent Reaction Mechanism of a Glycoside Hydrolase Using High-Resolution X-ray and Neutron Crystallography

scholarly article by Zhihong Li et al published 18 July 2018 in ACS Catalysis

Unusual zwitterionic catalytic site of SARS-CoV-2 main protease revealed by neutron crystallography

scientific article published on 15 October 2020

Volumetric Segmentation via Neural Networks Improves Neutron Crystallography Data Analysis

scientific article published on 01 May 2019

X-ray crystallographic studies of family 11 xylanase Michaelis and product complexes: implications for the catalytic mechanism

scientific article

X-ray structure of a putative reaction intermediate of 5-aminolaevulinic acid dehydratase

scientific article (publication date: August 2003)

X-ray, neutron and NMR studies of the catalytic mechanism of aspartic proteinases

scientific article

List of works by Leighton Coates

A Structural Study of CESA1 Catalytic Domain of Arabidopsis Cellulose Synthesis Complex: Evidence for CESA Trimers

A Structural Study of Norovirus 3C Protease Specificity: Binding of a Designed Active Site-Directed Peptide Inhibitor

A neutron Laue diffraction study of endothiapepsin: implications for the aspartic proteinase mechanism

A suite-level review of the neutron single-crystal diffraction instruments at Oak Ridge National Laboratory

Active-Site Protonation States in an Acyl-Enzyme Intermediate of a Class A β-Lactamase with a Monobactam Substrate

Anomalous X-ray diffraction studies of ion transport in K channels

Atomic resolution analysis of the catalytic site of an aspartic proteinase and an unexpected mode of binding by short peptides

BraggNet: integrating Bragg peaks using neural networks

Corrigendum to "Evolution and Characterization of a New Reversibly Photoswitching Chromogenic Protein, Dathail" [J. Mol. Biol., 428, (2016), 1776-89].

Cryo-neutron crystallographic data collection and preliminary refinement of left-handed Z-DNA d(CGCGCG)

Cryogenic neutron protein crystallography: routine methods and potential benefits

Cryotrapping peroxide in the active site of human mitochondrial manganese superoxide dismutase crystals for neutron diffraction

Crystallization and preliminary X-ray characterization of the 2,4'-dihydroxyacetophenone dioxygenase from Alcaligenes sp. 4HAP

Crystallization and preliminary X-ray diffraction analysis of the protease from Southampton norovirus complexed with a Michael acceptor inhibitor

Crystallization of a potassium ion channel and X-ray and neutron data collection

Defining the Specificity of Carbohydrate–Protein Interactions by Quantifying Functional Group Contributions

Direct determination of protonation states and visualization of hydrogen bonding in a glycoside hydrolase with neutron crystallography

Dynamic Behavior of Oligomeric Inorganic Pyrophosphatase Explored by Quasielastic Neutron Scattering

Elucidation of hydrogen bonding patterns in ligand-free, lactose- and glycerol-bound galectin-3C by neutron crystallography to guide drug design.

Enzymes for heme biosynthesis are found in both the mitochondrion and plastid of the malaria parasite Plasmodium falciparum

Evolution and characterization of a new reversibly photoswitching chromogenic protein, Dathail

Ewald: an extended wide-angle Laue diffractometer for the second target station of the Spallation Neutron Source.

Exploring the Mechanism of β-Lactam Ring Protonation in the Class A β-lactamase Acylation Mechanism Using Neutron and X-ray Crystallography

Five atomic resolution structures of endothiapepsin inhibitor complexes: implications for the aspartic proteinase mechanism

Genetically encoded fragment-based discovery of glycopeptide ligands for carbohydrate-binding proteins

Heterologous expression, purification, crystallization and preliminary X-ray analysis of Trichoderma reesei xylanase II and four variants

High-resolution structure of myo-inositol monophosphatase, the putative target of lithium therapy

Hit Expansion of a Noncovalent SARS-CoV-2 Main Protease Inhibitor

Hydrogen Location in Stages of an Enzyme-Catalyzed Reaction: Time-of-Flight Neutron Structure of d -Xylose Isomerase with Bound d -Xylulose † ‡

Improving the accuracy and resolution of neutron crystallographic data by three-dimensional profile fitting of Bragg peaks in reciprocal space

Inhibitor binding influences the protonation states of histidines in SARS-CoV-2 main protease

Inorganic pyrophosphatase crystals from Thermococcus thioreducensfor X-ray and neutron diffraction

Ion permeation in potassium ion channels

Large-volume protein crystal growth for neutron macromolecular crystallography

Locating active-site hydrogen atoms in D-xylose isomerase: time-of-flight neutron diffraction

Mannobiose Binding Induces Changes in Hydrogen Bonding and Protonation States of Acidic Residues in Concanavalin A As Revealed by Neutron Crystallography

Molecular Mechanism of Enzymatic Chlorite Detoxification: Insights from Structural and Kinetic Studies.

Neutron and Atomic Resolution X-ray Structures of a Lytic Polysaccharide Monooxygenase Reveal Copper-Mediated Dioxygen Binding and Evidence for N-Terminal Deprotonation

Neutron and X-ray Crystal Structures of a Perdeuterated Enzyme Inhibitor Complex Reveal the Catalytic Proton Network of the Toho-1 -Lactamase for the Acylation Reaction

Neutron diffraction analysis of Pseudomonas aeruginosa peptidyl-tRNA hydrolase 1.

Neutron diffraction studies of Escherichia coli dihydrofolate reductase complexed with methotrexate

Neutron diffraction studies of a class A beta-lactamase Toho-1 E166A/R274N/R276N triple mutant

New sources and instrumentation for neutrons in biology

Optimizing Crystal Size of Photosystem II by Macroseeding: Toward Neutron Protein Crystallography.

Perdeuteration, crystallization, data collection and comparison of five neutron diffraction data sets of complexes of human galectin-3C

Preface: Special Topic on Advances in Modern Neutron Diffraction at Oak Ridge National Laboratory

Preliminary joint neutron time-of-flight and X-ray crystallographic study of human ABO(H) blood group A glycosyltransferase

Preliminary neutron and ultrahigh-resolution X-ray diffraction studies of the aspartic proteinase endothiapepsin cocrystallized with a gem-diol inhibitor

Preliminary neutron diffraction analysis of challenging human manganese superoxide dismutase crystals

Probing the role of the conserved residue Glu166 in a class A β-lactamase using neutron and X-ray protein crystallography

Prospects for atomic resolution and neutron crystallography in drug design.

Protein crystallization and initial neutron diffraction studies of the photosystem II subunit PsbO.

Protein structures by spallation neutron crystallography.

Purification, crystallization and preliminary crystallographic analysis of a thermostable endonuclease IV from Thermotoga maritima

Recent improvements to the macromolecular neutron diffractometer MaNDi at the Spallation Neutron Source

Recombinant production, crystallization and X-ray crystallographic structure determination of peptidyl-tRNA hydrolase fromSalmonella typhimurium

Recombinant production, crystallization and X-ray crystallographic structure determination of the peptidyl-tRNA hydrolase ofPseudomonas aeruginosa

Redox manipulation of the manganese metal in human manganese superoxide dismutase for neutron diffraction

Room-temperature X-ray crystallography reveals the oxidation and reactivity of cysteine residues in SARS-CoV-2 3CL Mpro: insights into enzyme mechanism and drug design

Room-temperature neutron and X-ray data collection of 3CL Mpro from SARS-CoV-2

Spallation Neutron Source Second Target Station Integrated Systems Update

Structural plasticity of SARS-CoV-2 3CL Mpro active site cavity revealed by room temperature X-ray crystallography

Structural plasticity of the selectivity filter in a nonselective ion channel

Structural studies of substrate and product complexes of 5-aminolaevulinic acid dehydratase from humans, Escherichia coli and the hyperthermophile Pyrobaculum calidifontis

Structure of Chlorobium vibrioforme 5-aminolaevulinic acid dehydratase complexed with a diacid inhibitor

Structure of the endonuclease IV homologue fromThermotoga maritimain the presence of active-site divalent metal ions

Structure of yeast 5-aminolaevulinic acid dehydratase complexed with the inhibitor 5-hydroxylaevulinic acid

Substrate Binding Induces Conformational Changes in a Class A β-lactamase That Prime It for Catalysis

Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19

Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19

Synthesis, capillary crystallization and preliminary joint X-ray and neutron crystallographic study of Z-DNA without polyamine at low pH.

The 1.1 Å resolution structure of a periplasmic phosphate-binding protein from Stenotrophomonas maltophilia: a crystallization contaminant identified by molecular replacement using the entire Protein Data Bank

The 1.6A X-ray structure of the unusual c-type cytochrome, cytochrome cL, from the methylotrophic bacterium Methylobacterium extorquens

The Catalytic Mechanism of an Aspartic Proteinase Explored with Neutron and X-ray Diffraction

The Macromolecular Neutron Diffractometer MaNDi at the Spallation Neutron Source

The Neutron Macromolecular Crystallography Instruments at Oak Ridge National Laboratory: Advances, Challenges, and Opportunities

The X-ray structure of the plant like 5-aminolaevulinic acid dehydratase from Chlorobium vibrioforme complexed with the inhibitor laevulinic acid at 2.6 A resolution

The X-ray structure of yeast 5-aminolaevulinic acid dehydratase complexed with two diacid inhibitors

The active site protonation states of perdeuterated Toho-1 β-lactamase determined by neutron diffraction support a role for Glu166 as the general base in acylation