The Life Cycle of Structural Biology Data
Short introduction describing the activities and the scope of the group:
Structural Biology (SB) is concerned with the determination of the three-dimensional (3D) structures of individual biomacromolecules (proteins and nucleic acids), and with those of complexes and higher order structures formed by association of these individual components. The ultimate goal of SB is to understand the mode of action of these biological nano machines, based on their static 3D structures, their dynamic characteristics, and the ways in which they interact both with other macromolecules and with small ligands such as drugs and agrochemicals.
SB contributes to society by supporting a range of applications including drug design, crop improvement, and engineering of enzymes of industrial significance.
The productivity of structural biologists has increased rapidly over the years, thanks to improvements in instruments including beamlines and detectors; improved NMR hardware; improved reagents and sample preparation protocols; and improved software for structure solution and for simulation and modelling. The next challenge is that the level of complexity, even of individual bio-macromolecules, and much more so of higher order structures, cannot be fully addressed by a single experimental approach. Consequently, progress in SB will crucially depend on establishing synergy between several experimental SB techniques, such as X-ray crystallography, NMR spectroscopy, electron microscopy.
However, at present the data generated within each of these disciplines are handled using different formats and with different underlying data models thus effectively preventing reuse/interoperability at the experimental data level. This makes it impossible to truly integrate structural biology data without previous interpretation and elaboration.
The Interest Group aims to raise awareness of this fundamental bottleneck and, correspondingly, to collaboratively make a plan to address the challenge. Previous discussions by the Structural Biology IG led to the West-Life H2020 grant. This collaboration has published a report on "The Life Cycle of Structural Biology Data". Among the issues discussed are the current level of compliance with the FAIR principles in this community, and infrastructure needed for the future.
Additional links to informative material related to the group i.e. group page, Case statement, working documents etc
See Discussion paper “The Life Cycle of Structural Biology Data”
Since the first implementation of this IG, new archives for experimental data have been established, many more cryo electron microscopy facilities are being installed and projects using combined techniques have become significantly more common. The meeting will discuss the implications of these developments. In particular, we will evaluate the relationship between the newly implemented and the "traditional" data archives for structural biologists, and their different usage scenarios for individual laboratories and large-scale research infrastructures. We will also address data deposition to these archives in the context of the FAIR principles , and the corresponding implications for software developers and e-infrastructure providers. Finally, we will identify what is the status of the development of metadata for combined structural techiques, and what is the gap for their implementation in public data archives.
1. New archives for experimental data
2. Challenges arising from the resolution revolution in Electron Microscopy
3. Metadata for combined techniques
4. Next steps: feasible actions to improve data preservation and sharing
Chris Morris, STFC
John Helliwell, Emeritus Prof of Chemistry, University of Manchester.
Geerten Vuister, CCPN, Professor of Structural Biology, University of Leicester
Pablo Conesa, Biocomputing Unit, National Centre for Biotechnology, CSIC
Sameer Velankar, Team Leader, Protein Data Bank in Europe, EBI
Antonio Rosato, CERM
For this open session we invite structural biologists, core facility managers, and programmers who support their work. In particular, there are two new repositories of experimental data – we plan to invite the providers to present.
Group chair serving as contact person: Chris Morris
Type of meeting: Working meeting
Group maturity: more than 18 months