List of works - Nicholas K. Sauter

A convolutional neural network-based screening tool for X-ray serial crystallography.

scientific article

A revised partiality model and post-refinement algorithm for X-ray free-electron laser data

scientific article

A space for lattice representation and clustering

Accurate macromolecular structures using minimal measurements from X-ray free-electron lasers

scientific article

Acoustic Injectors for Drop-On-Demand Serial Femtosecond Crystallography.

scientific article

Advances in X-ray free electron laser (XFEL) diffraction data processing applied to the crystal structure of the synaptotagmin-1 / SNARE complex

scientific article

Architecture of the synaptotagmin-SNARE machinery for neuronal exocytosis

scientific article

Artificial Iron Proteins: Modeling the Active Sites in Non-Heme Dioxygenases

scientific article published on 20 April 2020

Autoindexing the diffraction patterns from crystals with a pseudotranslation

scientific article published on 15 May 2009

Autoindexing with outlier rejection and identification of superimposed lattices

scientific article

Automated diffraction image analysis and spot searching for high-throughput crystal screening

article

Automated structure determination with phenix

Automated structure solution with the PHENIX suite

scientific article (publication date: 2008)

Automatic Fortran to C++ conversion with FABLE ⬇️

scientific article (publication date: 28 May 2012)

Best practices for high data-rate macromolecular crystallography (HDRMX)

scientific article published on 09 January 2020

Beyond integration: modeling every pixel to obtain better structure factors from stills

scientific article published on 24 October 2020

Blu-Ice and the Distributed Control System: software for data acquisition and instrument control at macromolecular crystallography beamlines

scientific article

Capture and X-ray diffraction studies of protein microcrystals in a microfluidic trap array

scientific article

Comparing serial X-ray crystallography and microcrystal electron diffraction (MicroED) as methods for routine structure determination from small macromolecular crystals

scientific article published on 26 February 2020

Concentric-flow electrokinetic injector enables serial crystallography of ribosome and photosystem II.

scientific article published on 30 November 2015

Conformational dynamics of a crystalline protein from microsecond-scale molecular dynamics simulations and diffuse X-ray scattering

scientific article

Converting three-space matrices to equivalent six-space matrices for Delone scalars in S6

scientific article published on 01 January 2020

DIALS: implementation and evaluation of a new integration package.

scientific article published in February 2018

Data Exploration Toolkit for serial diffraction experiments

scientific article

De novo phasing with X-ray laser reveals mosquito larvicide BinAB structure

scientific article

Detection and correction of underassigned rotational symmetry prior to structure deposition

scientific article

Diffraction-geometry refinement in the DIALS framework

scientific article published on 30 March 2016

Diffuse X-Ray Scattering for Ensemble Modeling of Crystalline Proteins

Diffuse X-ray scattering to model protein motions

scientific article

Drop-on-demand sample delivery for studying biocatalysts in action at X-ray free-electron lasers

scientific article

Enabling X-ray free electron laser crystallography for challenging biological systems from a limited number of crystals

scientific article

Energy-dispersive X-ray emission spectroscopy using an X-ray free-electron laser in a shot-by-shot mode

scientific article

Erratum: Corrigendum: Accurate macromolecular structures using minimal measurements from X-ray free-electron lasers

scholarly article published in Nature Methods

Ferritin Structure from Mycobacterium tuberculosis: Comparative Study with Homologues Identifies Extended C-Terminus Involved in Ferroxidase Activity ⬇️

scientific article published on April 8, 2011

Flow-aligned, single-shot fiber diffraction using a femtosecond X-ray free-electron laser.

scientific article

Free-electron laser data for multiple-particle fluctuation scattering analysis

scientific article published on 02 October 2018

Goniometer-based femtosecond crystallography with X-ray free electron lasers

scientific article

High Resolution XFEL Structure of the Soluble Methane Monooxygenase Hydroxylase Complex with its Regulatory Component at Ambient Temperature in Two Oxidation States

scientific article published on 20 July 2020

High-speed fixed-target serial virus crystallography ⬇️

scientific article

IOTA: integration optimization, triage and analysis tool for the processing of XFEL diffraction images

scientific article

Improved crystal orientation and physical properties from single-shot XFEL stills

scientific article

Improved statistics for determining the Patterson symmetry from unmerged diffraction intensities

Improving signal strength in serial crystallography with DIALS geometry refinement

article

Indexing amyloid peptide diffraction from serial femtosecond crystallography: new algorithms for sparse patterns

scientific article

L-Edge X-ray Absorption Spectroscopy of Dilute Systems Relevant to Metalloproteins Using an X-ray Free-Electron Laser.

scientific article published on October 2013

Mapping the conformational landscape of a dynamic enzyme by multitemperature and XFEL crystallography.

scientific article published on 30 September 2015

Measuring and modeling diffuse scattering in protein X-ray crystallography.

scientific article

Methods development for diffraction and spectroscopy studies of metalloenzymes at X-ray free-electron lasers

scientific article

Mix-and-inject XFEL crystallography reveals gated conformational dynamics during enzyme catalysis

scientific article published on 04 December 2019

Nanoflow electrospinning serial femtosecond crystallography

scientific article

New Python-based methods for data processing

scientific article

New methods for indexing multi-lattice diffraction data

scientific article

New paradigm for macromolecular crystallography experiments at SSRL: automated crystal screening and remote data collection

scientific article

No observable conformational changes in PSII.

scientific article published on 18 May 2016

On the release of cppxfel for processing X-ray free-electron laser images

scientific article

PHENIX: building new software for automated crystallographic structure determination

scientific article (publication date: November 2002)

Photoreversible interconversion of a phytochrome photosensory module in the crystalline state

scientific article published on 18 December 2019

Predicting X-ray diffuse scattering from translation-libration-screw structural ensembles

scientific article

Protein crystal structure obtained at 2.9 Å resolution from injecting bacterial cells into an X-ray free-electron laser beam

scientific article

Responses to `Atomic resolution': a badly abused term in structural biology

scientific article

Robust indexing for automatic data collection

scientific article

Room temperature femtosecond X-ray diffraction of photosystem II microcrystals

scientific article

SAD phasing of XFEL data depends critically on the error model

scientific article published on 30 October 2019

Selling reduction versus Niggli reduction for crystallographic lattices

Serial femtosecond crystallography on in vivo-grown crystals drives elucidation of mosquitocidal Cyt1Aa bioactivation cascade

scientific article published on 02 March 2020

Simultaneous Femtosecond X-ray Spectroscopy and Diffraction of Photosystem II at Room Temperature

scientific article

Structure of CPV17 polyhedrin determined by the improved analysis of serial femtosecond crystallographic data

scientific article

Structure of photosystem II and substrate binding at room temperature.

scientific article

Structure of the toxic core of α-synuclein from invisible crystals

scientific article published on 9 September 2015

Structures of the intermediates of Kok's photosynthetic water oxidation clock

scientific article published in Nature

TakeTwo: an indexing algorithm suited to still images with known crystal parameters

scientific article

Taking snapshots of photosynthetic water oxidation using femtosecond X-ray diffraction and spectroscopy.

scientific article

The Computational Crystallography Toolbox: crystallographic algorithms in a reusable software framework

scientific article published on 22 January 2002

The Mn₄Ca photosynthetic water-oxidation catalyst studied by simultaneous X-ray spectroscopy and crystallography using an X-ray free-electron laser.

scientific article

The crystal structure of dGTPase reveals the molecular basis of dGTP selectivity

scientific article

Tightly integrated single- and multi-crystal data collection strategy calculation and parallelized data processing in JBluIce beamline control system

scientific article

Towards in cellulo virus crystallography

scientific article published on 28 February 2018

Towards the spatial resolution of metalloprotein charge states by detailed modeling of XFEL crystallographic diffraction

scientific article published on 04 February 2020

Transactions from the 69th Annual Meeting of the American Crystallographic Association: Data best practices-current state and future needs

scientific article published on 24 March 2020

Untangling the sequence of events during the S2 → S3 transition in photosystem II and implications for the water oxidation mechanism

scientific article published on 20 May 2020

XFEL diffraction: developing processing methods to optimize data quality

scientific article

XFEL structures of the influenza M2 proton channel: Room temperature water networks and insights into proton conduction.

scientific article

dxtbx: the diffraction experiment toolbox.

scientific article

List of works by Nicholas K. Sauter

A convolutional neural network-based screening tool for X-ray serial crystallography.

A revised partiality model and post-refinement algorithm for X-ray free-electron laser data

A space for lattice representation and clustering

Accurate macromolecular structures using minimal measurements from X-ray free-electron lasers

Acoustic Injectors for Drop-On-Demand Serial Femtosecond Crystallography.

Advances in X-ray free electron laser (XFEL) diffraction data processing applied to the crystal structure of the synaptotagmin-1 / SNARE complex

Architecture of the synaptotagmin-SNARE machinery for neuronal exocytosis

Artificial Iron Proteins: Modeling the Active Sites in Non-Heme Dioxygenases

Autoindexing the diffraction patterns from crystals with a pseudotranslation

Autoindexing with outlier rejection and identification of superimposed lattices

Automated diffraction image analysis and spot searching for high-throughput crystal screening

Automated structure determination with phenix

Automated structure solution with the PHENIX suite

Automatic Fortran to C++ conversion with FABLE ⬇️

Best practices for high data-rate macromolecular crystallography (HDRMX)

Beyond integration: modeling every pixel to obtain better structure factors from stills

Blu-Ice and the Distributed Control System: software for data acquisition and instrument control at macromolecular crystallography beamlines

Capture and X-ray diffraction studies of protein microcrystals in a microfluidic trap array

Comparing serial X-ray crystallography and microcrystal electron diffraction (MicroED) as methods for routine structure determination from small macromolecular crystals

Concentric-flow electrokinetic injector enables serial crystallography of ribosome and photosystem II.

Conformational dynamics of a crystalline protein from microsecond-scale molecular dynamics simulations and diffuse X-ray scattering

Converting three-space matrices to equivalent six-space matrices for Delone scalars in S6

DIALS: implementation and evaluation of a new integration package.

Data Exploration Toolkit for serial diffraction experiments

De novo phasing with X-ray laser reveals mosquito larvicide BinAB structure

Detection and correction of underassigned rotational symmetry prior to structure deposition

Diffraction-geometry refinement in the DIALS framework

Diffuse X-Ray Scattering for Ensemble Modeling of Crystalline Proteins

Diffuse X-ray scattering to model protein motions

Drop-on-demand sample delivery for studying biocatalysts in action at X-ray free-electron lasers

Enabling X-ray free electron laser crystallography for challenging biological systems from a limited number of crystals

Energy-dispersive X-ray emission spectroscopy using an X-ray free-electron laser in a shot-by-shot mode

Erratum: Corrigendum: Accurate macromolecular structures using minimal measurements from X-ray free-electron lasers

Ferritin Structure from Mycobacterium tuberculosis: Comparative Study with Homologues Identifies Extended C-Terminus Involved in Ferroxidase Activity ⬇️

Flow-aligned, single-shot fiber diffraction using a femtosecond X-ray free-electron laser.

Free-electron laser data for multiple-particle fluctuation scattering analysis

Goniometer-based femtosecond crystallography with X-ray free electron lasers

High Resolution XFEL Structure of the Soluble Methane Monooxygenase Hydroxylase Complex with its Regulatory Component at Ambient Temperature in Two Oxidation States

High-speed fixed-target serial virus crystallography ⬇️

IOTA: integration optimization, triage and analysis tool for the processing of XFEL diffraction images

Improved crystal orientation and physical properties from single-shot XFEL stills

Improved statistics for determining the Patterson symmetry from unmerged diffraction intensities

Improving signal strength in serial crystallography with DIALS geometry refinement

Indexing amyloid peptide diffraction from serial femtosecond crystallography: new algorithms for sparse patterns

L-Edge X-ray Absorption Spectroscopy of Dilute Systems Relevant to Metalloproteins Using an X-ray Free-Electron Laser.

Mapping the conformational landscape of a dynamic enzyme by multitemperature and XFEL crystallography.

Measuring and modeling diffuse scattering in protein X-ray crystallography.

Methods development for diffraction and spectroscopy studies of metalloenzymes at X-ray free-electron lasers

Mix-and-inject XFEL crystallography reveals gated conformational dynamics during enzyme catalysis

Nanoflow electrospinning serial femtosecond crystallography

New Python-based methods for data processing

New methods for indexing multi-lattice diffraction data

New paradigm for macromolecular crystallography experiments at SSRL: automated crystal screening and remote data collection

No observable conformational changes in PSII.

On the release of cppxfel for processing X-ray free-electron laser images

PHENIX: building new software for automated crystallographic structure determination

Photoreversible interconversion of a phytochrome photosensory module in the crystalline state

Predicting X-ray diffuse scattering from translation-libration-screw structural ensembles

Protein crystal structure obtained at 2.9 Å resolution from injecting bacterial cells into an X-ray free-electron laser beam

Responses to `Atomic resolution': a badly abused term in structural biology

Robust indexing for automatic data collection

Room temperature femtosecond X-ray diffraction of photosystem II microcrystals

SAD phasing of XFEL data depends critically on the error model

Selling reduction versus Niggli reduction for crystallographic lattices

Serial femtosecond crystallography on in vivo-grown crystals drives elucidation of mosquitocidal Cyt1Aa bioactivation cascade

Simultaneous Femtosecond X-ray Spectroscopy and Diffraction of Photosystem II at Room Temperature

Structure of CPV17 polyhedrin determined by the improved analysis of serial femtosecond crystallographic data

Structure of photosystem II and substrate binding at room temperature.

Structure of the toxic core of α-synuclein from invisible crystals

Structures of the intermediates of Kok's photosynthetic water oxidation clock

TakeTwo: an indexing algorithm suited to still images with known crystal parameters

Taking snapshots of photosynthetic water oxidation using femtosecond X-ray diffraction and spectroscopy.

The Computational Crystallography Toolbox: crystallographic algorithms in a reusable software framework

The Mn₄Ca photosynthetic water-oxidation catalyst studied by simultaneous X-ray spectroscopy and crystallography using an X-ray free-electron laser.

The crystal structure of dGTPase reveals the molecular basis of dGTP selectivity

Tightly integrated single- and multi-crystal data collection strategy calculation and parallelized data processing in JBluIce beamline control system

Towards in cellulo virus crystallography

Towards the spatial resolution of metalloprotein charge states by detailed modeling of XFEL crystallographic diffraction

Transactions from the 69th Annual Meeting of the American Crystallographic Association: Data best practices-current state and future needs