Sándor Brockhauser
A5085520614- Enzyme Structure and Function
- Advanced X-ray Imaging Techniques
- Scientific Computing and Data Management
- Protein Structure and Dynamics
- Machine Learning in Materials Science
- Research Data Management Practices
- Distributed and Parallel Computing Systems
- X-ray Spectroscopy and Fluorescence Analysis
- X-ray Diffraction in Crystallography
- Particle Accelerators and Free-Electron Lasers
- Advanced Electron Microscopy Techniques and Applications
- Metabolomics and Mass Spectrometry Studies
- DNA Repair Mechanisms
- Crystallization and Solubility Studies
- Crystallography and molecular interactions
- Particle Detector Development and Performance
- Nuclear Physics and Applications
- Photosynthetic Processes and Mechanisms
- RNA and protein synthesis mechanisms
- Advanced Materials Characterization Techniques
- Time Series Analysis and Forecasting
- Reservoir Engineering and Simulation Methods
- Spectroscopy and Chemometric Analyses
- Data Visualization and Analytics
- Data Quality and Management
University of Szeged
2020-2023
Humboldt-Universität zu Berlin
2021-2023
European X-Ray Free-Electron Laser
2018-2022
Institute of Informatics of the Slovak Academy of Sciences
2022
HUN-REN Szegedi Biológiai Kutatóközpont
2018-2020
Hungarian Academy of Sciences
2018-2019
European Spallation Source
2019
Eötvös Loránd University
2019
European Molecular Biology Laboratory
2007-2018
Université Grenoble Alpes
2009-2015
Synchrotron light source facilities worldwide generate terabytes of data in numerous incompatible formats from a wide range experiment types. The Data Analysis WorkbeNch ( DAWN ) was developed to address the challenge providing single visualization and analysis platform for any synchrotron (including single-crystal powder diffraction, tomography spectroscopy), whilst also being sufficiently extensible new specific use case environments be incorporated e.g. ARPES, PEEM). In this work, history...
Abstract The new European X-ray Free-Electron Laser is the first free-electron laser capable of delivering pulses with a megahertz inter-pulse spacing, more than four orders magnitude higher previously possible. However, to date, it has been unclear whether would indeed be possible measure high-quality diffraction data at pulse repetition rates. Here, we show that structures can obtained using currently available operating conditions XFEL. We present two complete sets, one from well-known...
Materials science research is becoming increasingly data-driven, which requires more effort to manage, share, and publish data.NOMAD a web-based application that provides data management for materials data.In addition core functions like uploading sharing files, NOMAD allows entering structured using customizable forms providing the software with electronic laboratory notebook (ELN) functionalities.It automatically extracts rich meta-data from supported file formats, normalizes converts...
The design and features of a beamline control software system for macromolecular crystallography (MX) experiments developed at the European Synchrotron Radiation Facility (ESRF) are described. This system, MxCuBE, allows users to easily simply interact with hardware components provides automated routines common tasks in operation synchrotron dedicated MX. Additional functionality is provided through intuitive interfaces that enable assessment diffraction characteristics samples, experiment...
Abstract X-ray free-electron lasers (XFELs) enable novel experiments because of their high peak brilliance and femtosecond pulse duration. However, non-superconducting XFELs offer repetition rates only 10–120 Hz, placing significant demands on beam time sample consumption. We describe serial crystallography performed at the European XFEL, first MHz rate delivering 1.128 trains 10 Hz. Given short spacing between pulses, damage caused by shock waves launched one XFEL probed subsequent pulses...
The expansive production of data in materials science, their widespread sharing and repurposing requires educated support stewardship. In order to ensure that this need helps rather than hinders scientific work, the implementation FAIR-data principles (Findable, Accessible, Interoperable, Reusable) must not be too narrow. Besides, wider materials-science community ought agree on strategies tackle challenges are specific its data, both from computations experiments. paper, we present result...
Significance Most atomic-resolution protein structures are determined by growing crystals, then exposing them to intense X-ray beams. The pattern of scattered X-rays can be used find the atomic structure protein. A major drawback this technique is that absorbed damage fragile crystals. We present a method for determining how long crystal will last in beam, and evaluating specific data-collection strategies terms many data acquired per unit caused. By way example, we show small change typical...
Abstract The world’s first superconducting megahertz repetition rate hard X-ray free-electron laser (XFEL), the European XFEL, began operation in 2017, featuring a unique pulse train structure with 886 ns between pulses. With its rapid rate, XFEL may alleviate some of increasing demand for beamtime, particularly membrane protein serial femtosecond crystallography (SFX), leveraging orders-of-magnitude faster data collection. Here, we report SFX experiment, where determined 2.9 Å-resolution...
ID14-4 at the ESRF is first tunable undulator-based macromolecular crystallography beamline that can celebrate a decade of user service. During this time has not only been instrumental in determination structures biologically important molecules but also contributed significantly to development various instruments, novel data collection schemes and pioneering radiation damage studies on biological samples. Here, evolution over last presented, some major improvements were carried out order...
The European X-ray Free-Electron Laser (EuXFEL) delivers extremely intense (>10 12 photons pulse −1 and up to 27000 pulses s ), ultrashort (<100 fs) transversely coherent radiation, at a repetition rate of 4.5 MHz. Its unique beam parameters enable novel groundbreaking experiments in ultrafast photochemistry material sciences the Femtosecond Experiments (FXE) scientific instrument. This paper provides an overview currently implemented experimental baseline instrumentation its...
Most macromolecular crystallography (MX) diffraction experiments at synchrotrons use a single-axis goniometer. This markedly contrasts with small-molecule crystallography, in which the majority of data are collected using multi-axis goniometers. A novel miniaturized κ-goniometer head, MK3, has been developed to allow crystals be aligned. It is available on structural biology beamlines ESRF, as well elsewhere. In addition, Strategy for Alignment Crystals (STAC) software package facilitate MK3...
The automation of beam delivery, sample handling and data analysis, together with increasing photon flux, diminishing focal spot size the appearance fast-readout detectors on synchrotron beamlines, have changed way that many macromolecular crystallography experiments are planned executed. Screening for best diffracting crystal, or even part a selected has been enabled by development microfocus beams, precise goniometers all require rapid feedback from initial processing images in order to be...
Controlled dehydration of macromolecular crystals can lead to significant improvements in crystalline order, which often manifests itself higher diffraction quality. Devices that accurately control the humidity surrounding on a beamline have led this technique being increasingly adopted as experiments become easier and more reproducible. However, these are carried out by trial error, order facilitate streamline them four European synchrotrons established collaboration around HC1b device. The...
The Karabo distributed control system has been developed to address the challenging requirements of European X-ray Free Electron Laser facility, including complex and custom-made hardware, high data rates volumes, close integration analysis for processing rapid feedback. is a pluggable, application management forming supervisory acquisition environment as part system. provides integrated monitoring, on allowing feedback based algorithms. Services exist access control, logging, configuration...
The anomalous scattering properties of innate sulfur for proteins and phosphorus DNA RNA can be used to solve the phase problem in macromolecular crystallography (MX) via single-wavelength dispersion method (SAD). However, this method, which is carried out at longer X-ray wavelengths (1.5–2.5 Å), still not a routine tool MX. increased absorption from both air sample associated with use presents key difficulty. corrected through empirical algorithms, provided truly redundant data are...
For the extraction of best possible X-ray diffraction data from macromolecular crystals, accurate positioning crystals with respect to beam is crucial. In addition, information about shape and internal defects allows optimization data-collection strategies. Here, it demonstrated that available on crystallography beamline P14 at high-brilliance synchrotron-radiation source PETRA III DESY, Hamburg, Germany can be used for high-energy phase-contrast microtomography protein mounted in an...
Abstract The European X-ray Free Electron Laser (XFEL) and Linac Coherent Light Source (LCLS) II are extremely intense sources of X-rays capable generating Serial Femtosecond Crystallography (SFX) data at megahertz (MHz) repetition rates. Previous work has shown that it is possible to use consecutive pulses collect diffraction patterns from individual crystals. Here, we exploit the MHz pulse structure XFEL obtain two complete datasets same lysozyme crystal, first hit second hit, before exits...
We describe the data analysis structure that is integrated into Karabo framework to support scientific experiments and at European XFEL. The photon science have a range of requirements, including online (i.e. near real-time during actual measurement) offline analysis. supports execution automatic for routine tasks, complex experiment protocols feedback integration instrument control, external applications. carried out using distributed accelerator hardware (such as GPUs) where required...
Macromolecular crystallography (MX) is the dominant means of determining three-dimensional structures biological macromolecules. Over last few decades, most MX data have been collected at synchrotron beamlines using a large number different detectors produced by various manufacturers and taking advantage protocols goniometries. These came in their own formats: sometimes proprietary, open. The associated metadata rarely reached degree completeness required for management according to...
Precise and convenient crystal reorientation is of experimental importance in macromolecular crystallography (MX). The development multi-axis goniometers, such as the ESRF/EMBL mini-κ, necessitates corresponding calibration procedures that can be used for setup, maintenance troubleshooting devices. While traditional goniometers require all rotation axes to intersect unique point sample position, recently developed miniaturized instruments MX are not restricted. However, samples must always...
While routine Macromolecular x‐ray (MX) crystallography has relied on well established techniques for some years all the synchrotrons around world are improving throughput of their MX beamlines. Third generation provide small intense beams that make data collection 5–10 microns sized crystals possible. The EMBL/ESRF Group in Grenoble developed a new instruments to easily collect 10 μm size an automated environment. This work is part automation program enables FedEx like using fully and web...
In scientific research, spectroscopy and diffraction experimental techniques are widely used produce huge amounts of spectral data. Learning patterns from spectra is critical during these experiments. This provides immediate feedback on the actual status experiment (e.g., time-resolved sample), which helps guide experiment. The two major changes what we aim to capture either change in intensity distribution drop or appearance) peaks at certain locations, shift those spectrum. study aims...
Spectroscopy experiment techniques are widely used and produce a huge amount of data especially in facilities with very high repetition rates. At the European XFEL, X-ray pulses can be generated only 220ns separation time maximum 27000 per second. In experiments at different scientific instruments, spectral changes indicate change system under investigation so progress experiment. Immediate feedback on actual state (e.g. time-resolved status sample) would essential to quickly judge how...