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Neutron crystallography to inform drug design targeting SARS-CoV-2 main protease

Talk from one of the ILL colloqia. See colloquia list at the bottom for other talks. COVID-19, caused by SARS-CoV-2, remains a global health threat after two years of the pandemic even with available vaccines and therapeutic options. The viral main protease (Mpro) is indispensable for the...

Keywords: COVID research, neutron, drug development, neutron crystallography

Resource type: video, slides

Neutron crystallography to inform drug design targeting SARS-CoV-2 main protease https://pan-training.eu/materials/neutron-crystallography-to-inform-drug-design-targeting-sars-cov-2-main-protease Talk from one of the ILL colloqia. See colloquia list at the bottom for other talks. COVID-19, caused by SARS-CoV-2, remains a global health threat after two years of the pandemic even with available vaccines and therapeutic options. The viral main protease (Mpro) is indispensable for the virus replication and thus is an important target for small-molecule antivirals. Computer-assisted and structure-based drug design strategies rely on atomic scale understanding of the target biomacromolecule traditionally derived from X-ray crystallographic data collected at cryogenic temperatures. Conventional protein X-ray crystallography is limited by possible cryo-artifacts and its inability to locate the functional hydrogen atoms crucial for understanding chemistry occurring in enzyme active sites. Neutrons are ideal probes to observe the protonation states of ionizable amino acids at near-physiological temperature, directly determining their electric charges – crucial information for drug design. Our room-temperature X-ray crystal structures of Mpro brought rapid insights into the reactivity of the catalytic cysteine, malleability of the active site, and binding modes with clinical protease inhibitors. The neutron crystal structures of ligand-free and inhibitor-bound Mpro were determined allowing the direct observation of protonation states of all residues in a coronavirus protein for the first time [1,2]. At rest, the catalytic Cys-His dyad exists in the reactive zwitterionic state (Fig. 1), with both Cys145 and His41 charged, instead of the anticipated neutral state. Covalent inhibitor binding results in modulation of the protonation states. This information was used to design nanomolar hybrid reversible covalent inhibitors with robust antiviral properties. High-throughput virtual screening, utilizing ORNL’s supercomputing capabilities, in conjunction with in vitro assays identified a lead noncovalent compound with sub-micromolar affinity. The neutron structure of Mpro in complex with the noncovalent inhibitor was used in a structure-activity relationship (SAR) study guided by virtual reality structure analysis to novel Mpro inhibitors with imporved affinity to the enzyme [3]. Our research is providing real-time data for atomistic design and discovery of Mpro inhibitors to combat the COVID-19 pandemic and prepare for future threats from pathogenic coronaviruses. [1] D.W. Kneller et al. Unusual zwitterionic catalytic site of SARS-CoV-2 main protease revealed by neutron crystallography. J. Biol. Chem.295, 17365-17373 (2020). [2] D.W. Kneller et al. Direct observation of protonation state modulation in SARS-CoV-2 main protease upon inhibitor binding with neutron crystallography. J. Med. Chem.64, 4991-5000 (2021). [3] D.W. Kneller et al. Structural, electronic and electrostatic determinants for inhibitor binding to subsites S1 and S2 in SARS-CoV-2 main protease. J. Med. Chem.64, 17366-17383 (2021). The authors acknowledge support by the National Virtual Biotechnology Laboratory, US Department of Energy. COVID research, neutron, drug development, neutron crystallography
Observation of the transition to metal hydrogen

Video from the joint ESRF-ILL colloquia. Understanding how and when molecular solid hydrogen may transform into a metal has stimulated many theoretical works since the 30’s. It is still an opened theoretical question and an experimental challenge. The quest for metal hydrogen has pushed major...

Keywords: metal hydrogen, high pressure, insulator-metal phase transition

Observation of the transition to metal hydrogen https://pan-training.eu/materials/observation-of-the-transition-to-metal-hydrogen Video from the joint ESRF-ILL colloquia. Understanding how and when molecular solid hydrogen may transform into a metal has stimulated many theoretical works since the 30’s. It is still an opened theoretical question and an experimental challenge. The quest for metal hydrogen has pushed major developments of modern experimental high pressure physics and still various claims of its observation have remained unconfirmed. In 2020, we observed and characterized the transition to metal hydrogen near 425 GPa at 80 K [1]. Very recently, the transition to metal deuterium has also been observed, showing a significant isotopic shift in pressure. In this talk, our experimental strategy will be presented as following three steps namely: 1) Demonstrate the possibility to generate pressures well over 400 GPa ( that is the limit of the conventional Diamond Anvil Cell (DAC)) by loading hydrogen in the recently developed Toroidal-DAC[2]; 2) Exhibit a reliable non-intrusive signature of the insulator-metal phase transition, i.e. total IR absorption by using the IR synchrotron radiation at SOLEIL; 3) Record combined infrared, Raman and visible observation measurements to disclose the physics at stake at the insulator-metal transition. On-going experimental developments to further characterize the intriguing properties of metal hydrogen will be discussed. [1] Synchrotron infra-red spectroscopic evidence of the probable transition to metal hydrogen. P. Loubeyre, F. Occelli and P. Dumas. Nature 577, 631 (2020). [2] Toroidal diamond anvil cell for fine measurements under extreme static pressures: data on Al, Ar and Au up to 603 GPa. A. Dewaele, P. Loubeyre, F. Occelli, O. Marie and M. Mezouar. Nature Com. 9, 2913 (2018). metal hydrogen, high pressure, insulator-metal phase transition
The European XFEL: start of user operation

Video from the joint ESRF-ILL colloquia. In the past decade we have seen very important developments in the field of accelerator based X-ray user facilities, with the advent of 4th generation synchrotron sources and MHz rate free electron lasers. The first hard X-ray free-electron laser,...

Keywords: XFEL, free-electron laser

Resource type: video

The European XFEL: start of user operation https://pan-training.eu/materials/the-european-xfel-start-of-user-operation Video from the joint ESRF-ILL colloquia. In the past decade we have seen very important developments in the field of accelerator based X-ray user facilities, with the advent of 4th generation synchrotron sources and MHz rate free electron lasers. The first hard X-ray free-electron laser, LCLS (US) became operational in 2009 and over the last decade four additional hard X-ray FELs have begun user operation. Among these, the Eu-XFEL is the first hard XFEL powered by a superconducting linear accelerator, which enables MHz rate pulse generation. A specificity of XFELs is their very short pulse duration (10-100fs) opening new scientific opportunities to probe matter at the atomic scale, with chemical selectivity and bulk sensitivity, and at the relevant timescales. After many years of construction, user operation at the Eu-XFEL ramped up gradually, and between 2017 and 2019 six instruments were delivered to the user community. In this talk I will first briefly introduce the present performance of the facility in terms of electron and photon beam characteristics. I will then give an overview of recent science highlights and comment on some important challenges ahead. XFEL, free-electron laser
Lecture Series "Basics of Macromolecular Crystallography"

In the first lecture in the lecture Series "Basics of Macromolecular Crystallography", Andrea Thorn gives an overview of protein crystallization, some of its theoretical foundation and lots of practical advice on how (and how not) to crystallize your protein. The lecture was held on the 9th of...

Scientific topics: macromolecular crystallography

Keywords: Macromolecular Crystallography, crystallography

Resource type: video

Lecture Series "Basics of Macromolecular Crystallography" https://pan-training.eu/materials/lecture-series-basics-of-macromolecular-crystallography In the first lecture in the lecture Series "Basics of Macromolecular Crystallography", Andrea Thorn gives an overview of protein crystallization, some of its theoretical foundation and lots of practical advice on how (and how not) to crystallize your protein. The lecture was held on the 9th of June 2020 via Zoom and attended by 40 participants from different institutions/countries. See below for the following parts of the lecture. macromolecular crystallography Macromolecular Crystallography, crystallography
FAIR Metadata Workshop

Presentation of the ExPaNDS draft metadata framework for FAIR Photon and Neutron (PaN) data.

Keywords: FAIR, metadata, wp2-ExPaNDS

Resource type: video

FAIR Metadata Workshop https://pan-training.eu/materials/fair-metadata-workshop Presentation of the ExPaNDS draft metadata framework for FAIR Photon and Neutron (PaN) data. FAIR, metadata, wp2-ExPaNDS PaN Community ExPaNDS and PaNOSC project members
Cryo electron microscopy

An introduction to the Diamond Light Source cryo-electron microscope facilities.

Scientific topics: cryo x-ray microscopy

Keywords: cryo-electron tomography, single particle analysis

Resource type: video

Cryo electron microscopy https://pan-training.eu/materials/cryo-electron-microscopy An introduction to the Diamond Light Source cryo-electron microscope facilities. cryo x-ray microscopy cryo-electron tomography, single particle analysis
Electronic Structure Interpretation from XANES

Introduction to XANES and Metal K-pre-edge XAS analysis to obtain electronic structure information such as symmetry, ligand-field, bonding.

Scientific topics: x-ray absorption near edge structure, x-ray absorption

Keywords: xanes, XAS

Resource type: video

Electronic Structure Interpretation from XANES https://pan-training.eu/materials/electronic-structure-interpretation-from-xanes Introduction to XANES and Metal K-pre-edge XAS analysis to obtain electronic structure information such as symmetry, ligand-field, bonding. x-ray absorption near edge structure x-ray absorption xanes, XAS
Introduction to the Practical Aspects of XAS and EXAFS data Measurement.

A practical guide on how to get prepared to measure distortion free XAS data.

Scientific topics: x-ray absorption, extended x-ray absorption fine structure

Keywords: ssrl, XAS, exafs

Resource type: video

Introduction to the Practical Aspects of XAS and EXAFS data Measurement. https://pan-training.eu/materials/introduction-to-the-practical-aspects-of-xas-and-exafs-data-measurement A practical guide on how to get prepared to measure distortion free XAS data. x-ray absorption extended x-ray absorption fine structure ssrl, XAS, exafs
XAFS, EXAFS, and XANES tutorials

xafs.xrayabsorption.org (also xafs.org) is a community site for x-ray absorption fine-structure (XAFS) and related spectroscopies. It is part of the web pages sponsored by the International XAFS Society, https://xrayabsorption.org/.

Scientific topics: extended x-ray absorption fine structure, x-ray absorption fine structure, x-ray absorption near edge structure

Keywords: xanes & exafs, xafs, exafs, xanes

Resource type: community site

XAFS, EXAFS, and XANES tutorials https://pan-training.eu/materials/xafs-exafs-and-xanes-tutorials xafs.xrayabsorption.org (also xafs.org) is a community site for x-ray absorption fine-structure (XAFS) and related spectroscopies. It is part of the web pages sponsored by the International XAFS Society, https://xrayabsorption.org/. extended x-ray absorption fine structure x-ray absorption fine structure x-ray absorption near edge structure xanes & exafs, xafs, exafs, xanes
JupyLabBook

A Jupyter Notebook used as an interactive lab book on the beamline SIRIUS (SOLEIL Synchrotron).

Keywords: labbook, jupyter notebook, SIRIUS beamline

Resource type: git, jupyter notebook

JupyLabBook https://pan-training.eu/materials/jupylabbook A Jupyter Notebook used as an interactive lab book on the beamline SIRIUS (SOLEIL Synchrotron). labbook, jupyter notebook, SIRIUS beamline
JupyFluo

JupyFluo is a Jupyter Notebook to analyze X-Ray Fluorescence (XRF) experiments on the beamline SIRIUS at the synchrotron SOLEIL. The notebook should be first set up by an Expert following the instructions in the "Expert" section. User can then follow the guidelines in the "User" section to start...

Scientific topics: x-ray fluorescence

Keywords: X-ray fluorescence, jupyter notebook, SIRIUS beamline

Resource type: git, jupyter notebook

JupyFluo https://pan-training.eu/materials/jupyfluo JupyFluo is a Jupyter Notebook to analyze X-Ray Fluorescence (XRF) experiments on the beamline SIRIUS at the synchrotron SOLEIL. The notebook should be first set up by an Expert following the instructions in the "Expert" section. User can then follow the guidelines in the "User" section to start using the notebook. Please note that the notebook is currently in development. As such, be skeptical about any unexpected results. Any feedback on the notebook or the code is welcome. x-ray fluorescence X-ray fluorescence, jupyter notebook, SIRIUS beamline
Bruce Ravel XAS course 2011

Bruce Ravel XAS course 2011 In November 2011 Bruce Ravel gave a course on the Demeter package at diamond.

Scientific topics: x-ray absorption spectroscopy

Keywords: XAS, demeter, athena

Resource type: video

Bruce Ravel XAS course 2011 https://pan-training.eu/materials/bruce-ravel-xas-course-2011 Bruce Ravel XAS course 2011 In November 2011 Bruce Ravel gave a course on the Demeter package at diamond. x-ray absorption spectroscopy XAS, demeter, athena
The Braggs Legacy

The scientific and human story behind the past, present and future of one of the most important ever developments in science. 100 years after it was first developed, crystallography is still a driving force of scientific discovery and innovation. Revealing the hidden structure and beauty of...

Scientific topics: crystallography

Keywords: bragg's law, crystallography, history

Resource type: video

The Braggs Legacy https://pan-training.eu/materials/the-braggs-legacy The scientific and human story behind the past, present and future of one of the most important ever developments in science. 100 years after it was first developed, crystallography is still a driving force of scientific discovery and innovation. Revealing the hidden structure and beauty of materials, it gives an insight into the invisible. This film from Diamond Light Source celebrates the work and lives of Sir William Henry Bragg and his son, Sir William Lawrence Bragg. Together, they established a new scientific discipline. A son with the theoretical understanding and father with the experimental technique to harness this knowledge. The technique emerged a century ago, but its power to reveal the minutiae of matter is as strong today as it was then. This film journeys through the key experiments and insights from 1912, and the torrent of discoveries that followed. With interviews and commentaries from leading scientists and historians of today, it is an exploration of the scientific and human story behind the past, present and future of one of the most important ever developments in science. crystallography bragg's law, crystallography, history general public
X-ray fluorescence spectroscopy (XRF)

Synchrotron X-ray techniques for industry R&I: X-ray fluorescence spectroscopy at the ESRF by Dr Gema Martinez-Criado

Scientific topics: x-ray fluorescence spectroscopy

Keywords: XRF

Resource type: video

X-ray fluorescence spectroscopy (XRF) https://pan-training.eu/materials/x-ray-fluorescence-spectroscopy-xrf Synchrotron X-ray techniques for industry R&I: X-ray fluorescence spectroscopy at the ESRF by Dr Gema Martinez-Criado x-ray fluorescence spectroscopy XRF PaN Community
Small and wide angle X-ray scattering (SAXS & WAXS)

Synchrotron X-ray techniques for industry R&I: SAXS & WAXS at the ESRF by Dr Michael Sztucki

Scientific topics: small angle x-ray scattering, wide angle x-ray scattering

Keywords: SAXS, WAXS

Resource type: video

Small and wide angle X-ray scattering (SAXS & WAXS) https://pan-training.eu/materials/small-and-wide-angle-x-ray-scattering-saxs-waxs Synchrotron X-ray techniques for industry R&I: SAXS & WAXS at the ESRF by Dr Michael Sztucki small angle x-ray scattering wide angle x-ray scattering SAXS, WAXS PaN Community
Extended X-ray absorption fine structure (EXAFS) spectroscopy

Synchrotron X-ray techniques for industry R&I: Extended X-ray absorption fine structure (EXAFS) spectroscopy at the ESRF by Dr Sakura Pascarelli

Scientific topics: extended x-ray absorption fine structure

Keywords: xanes & exafs

Resource type: video

Extended X-ray absorption fine structure (EXAFS) spectroscopy https://pan-training.eu/materials/extended-x-ray-absorption-fine-structure-exafs-spectroscopy Synchrotron X-ray techniques for industry R&I: Extended X-ray absorption fine structure (EXAFS) spectroscopy at the ESRF by Dr Sakura Pascarelli extended x-ray absorption fine structure xanes & exafs PaN Community
How to read/edit a nexus file using h5py

A tutorial notebook on how to read and edit a nexus file using h5py.

Keywords: NeXus

Resource type: git, jupyter notebook

How to read/edit a nexus file using h5py https://pan-training.eu/materials/how-to-read-edit-a-nexus-file-using-h5py A tutorial notebook on how to read and edit a nexus file using h5py. NeXus
PyMca tutorial

A manual and a tutorial notebook on how to use PyMca to fit XRF data obtained on the beamline SIRIUS. To use the notebook first uncompress files.zip and save.zip

Scientific topics: x-ray fluorescence

Keywords: PyMca, XRF

Resource type: pdf, git

PyMca tutorial https://pan-training.eu/materials/pymca-tutorial A manual and a tutorial notebook on how to use PyMca to fit XRF data obtained on the beamline SIRIUS. To use the notebook first uncompress files.zip and save.zip x-ray fluorescence PyMca, XRF
GenX tutorial

howto_batch The notebook batch_genx.ipynb details the different steps on how to use GenX with command lines. The aim is to batch fits for XRR without the GUI. To do so we edit the .hgx files, which are just hdf5 files. The script batch_genx.py is a condensed script without all the details...

Scientific topics: x-ray reflectivity

Keywords: GenX, jupyter notebook, XRR

Resource type: git, jupyter notebook

GenX tutorial https://pan-training.eu/materials/genx-tutorial howto_batch The notebook batch_genx.ipynb details the different steps on how to use GenX with command lines. The aim is to batch fits for XRR without the GUI. To do so we edit the .hgx files, which are just hdf5 files. The script batch_genx.py is a condensed script without all the details from the notebook. howto_parameters Explains what are the different parameters in the GUI. x-ray reflectivity GenX, jupyter notebook, XRR
cif2hkl

A program that computes structure factors |F^2| for neutrons, x-rays, and electrons. *cif2hkl* - CrysFML based utility for generating .lau/.laz files for e.g. McStas. *Purpose* : Reads a CIF/CFL/SHX/PCR crystallographic description and generates a HKL F^2 reflection list.

Keywords: McStas, McXtrace, CrysFML, structure factor

Resource type: Git

cif2hkl https://pan-training.eu/materials/cif2hkl A program that computes structure factors |F^2| for neutrons, x-rays, and electrons. *cif2hkl* - CrysFML based utility for generating .lau/.laz files for e.g. McStas. *Purpose* : Reads a CIF/CFL/SHX/PCR crystallographic description and generates a HKL F^2 reflection list. McStas, McXtrace, CrysFML, structure factor
iFit: a simple library to analyze data

The iFit library (pronounce [eye-fit]) is a set of methods to load, analyze, plot, fit and optimize scientific data sets and models, and export results. iFit is based on Matlab, but can also be launched without Matlab license (stand-alone version).Matlab The library focuses on doing the math...

Keywords: McStas, DFT, phonons, matlab

Resource type: Git, tool

iFit: a simple library to analyze data https://pan-training.eu/materials/ifit-a-simple-library-to-analyze-data The iFit library (pronounce [eye-fit]) is a set of methods to load, analyze, plot, fit and optimize scientific data sets and models, and export results. iFit is based on Matlab, but can also be launched without Matlab license (stand-alone version).Matlab The library focuses on doing the math right. Any text file can be imported straight away, and a large set of binary files are supported. Any data dimensionality can be handled, including event based data sets (even though not all methods do work for these). Any model can be assembled for fitting data sets. McStas, DFT, phonons, matlab
Advanced infrastructure for PIDs in Photon and Neutron RIs

This deliverable accumulates results of ExPaNDS works on the topic of persistent identifiers (PIDs) in facilities research. It refers to the substantial effort of persistent identifiers adoption in facilities and in a larger research ecosystem, and provides a general guidance, as well as...

Keywords: persistent identifiers, wp2-ExPaNDS

Resource type: project deliverable

Advanced infrastructure for PIDs in Photon and Neutron RIs https://pan-training.eu/materials/advanced-infrastructure-for-pids-in-photon-and-neutron-ris This deliverable accumulates results of ExPaNDS works on the topic of persistent identifiers (PIDs) in facilities research. It refers to the substantial effort of persistent identifiers adoption in facilities and in a larger research ecosystem, and provides a general guidance, as well as prioritised recommendations for research information practitioners who consider going beyond the current levels of persistent identifiers adoption by photon and neutron research infrastructures. persistent identifiers, wp2-ExPaNDS facility staff scientists
Workshop on Metadata Catalogues

Presentations from the Workshop on Metadata Catalogues, which took place virtually via Zoom on the 4th April 2022.

Keywords: data catalogue, SciCat, ICAT, expands, panet, PaNOSC, metadata, data management, data processing, wp3-ExPaNDS

Resource type: slides, video

Workshop on Metadata Catalogues https://pan-training.eu/materials/workshop-on-metadata-catalogues Presentations from the Workshop on Metadata Catalogues, which took place virtually via Zoom on the 4th April 2022. data catalogue, SciCat, ICAT, expands, panet, PaNOSC, metadata, data management, data processing, wp3-ExPaNDS data curator data managers research data engineer ExPaNDS and PaNOSC project members PaN users PaN Community
Report on status, gap analysis and roadmap towards harmonised and federated metadata catalogues for EU national Photon and Neutron RIs

Report on status, gap analysis and roadmap towards harmonised and federated metadata catalogues for EU national Photon and Neutron RIs

Keywords: expands, D3.1, wp3-ExPaNDS

Resource type: Document

Report on status, gap analysis and roadmap towards harmonised and federated metadata catalogues for EU national Photon and Neutron RIs https://pan-training.eu/materials/report-on-status-gap-analysis-and-roadmap-towards-harmonised-and-federated-metadata-catalogues-for-eu-national-photon-and-neutron-ris Report on status, gap analysis and roadmap towards harmonised and federated metadata catalogues for EU national Photon and Neutron RIs expands, D3.1, wp3-ExPaNDS ExPaNDS and PaNOSC project members
PaNOSC search scoring

It illustrates how the Scoring service is designed, how to deploy it and integrate it with the local data catalogue system and the PaN Search api

Keywords: expands, PaNOSC, scoring

Resource type: github

PaNOSC search scoring https://pan-training.eu/materials/panosc-search-scoring It illustrates how the Scoring service is designed, how to deploy it and integrate it with the local data catalogue system and the PaN Search api expands, PaNOSC, scoring PaN Community ExPaNDS and PaNOSC project members data curator data managers research data engineer
ExPaNDS mid-term review

Slides of the presentations done during the ExPaNDS midterm review.

Keywords: expands

Resource type: slides

ExPaNDS mid-term review https://pan-training.eu/materials/expands-mid-term-review Slides of the presentations done during the ExPaNDS midterm review. expands ExPaNDS and PaNOSC project members
SciCat ingestion approaches

Ingesting Data into SciCat. This manual collects various approaches for ingesting data.

Resource type: wiki

SciCat ingestion approaches https://pan-training.eu/materials/scicat-ingestion-approaches Ingesting Data into SciCat. This manual collects various approaches for ingesting data. PaN Community ExPaNDS and PaNOSC project members engineers research data engineer
Common search API definition

This document summarises the development of a common search API achieved in the PaNOSC Work Package 3. It explains the rationale behind the development and many of the decisions made as well as the general process that was followed.

Keywords: PaNOSC, expands, SciCat, ICAT, wp3-ExPaNDS

Resource type: Document

Common search API definition https://pan-training.eu/materials/common-search-api-definition This document summarises the development of a common search API achieved in the PaNOSC Work Package 3. It explains the rationale behind the development and many of the decisions made as well as the general process that was followed. PaNOSC, expands, SciCat, ICAT, wp3-ExPaNDS PaN Community ExPaNDS and PaNOSC project members engineers research data engineer data managers data curator
Demonstrate ICAT and SciCat released with APIs compatible with ExPaNDS federated EOSC services

Demonstration release of ICAT and SciCat with APIs compatible with ExPaNDS federated EOSC services and its connection to milestone Metadata catalogue as EOSC service in the domain of photon and neutron (PaN) science

Keywords: D3.3, wp3-ExPaNDS

Demonstrate ICAT and SciCat released with APIs compatible with ExPaNDS federated EOSC services https://pan-training.eu/materials/demonstrate-icat-and-scicat-released-with-apis-compatible-with-expands-federated-eosc-services Demonstration release of ICAT and SciCat with APIs compatible with ExPaNDS federated EOSC services and its connection to milestone Metadata catalogue as EOSC service in the domain of photon and neutron (PaN) science D3.3, wp3-ExPaNDS
DAPHNE4NFDI: Science driven data management solutions for the user community

Slides (and other resources) of the presentations done at this workshop, including a presentation of ICAT and SciCat.

Keywords: ICAT, SciCat, PaNOSC, expands, wp3-ExPaNDS

Resource type: slides

DAPHNE4NFDI: Science driven data management solutions for the user community https://pan-training.eu/materials/daphne4nfdi-science-driven-data-management-solutions-for-the-user-community Slides (and other resources) of the presentations done at this workshop, including a presentation of ICAT and SciCat. ICAT, SciCat, PaNOSC, expands, wp3-ExPaNDS PaN Community ExPaNDS and PaNOSC project members PaN users data curator data managers research data engineer engineers