FAIL2FAIR Workshop in Bergün, Switzerland
Macromolecular crystallography (MX) is a fundamental technique in structural biology. Its goal is
the solution of the atomic structure of one or several macromolecules, and understanding of
their function and physiological role. However, as currently established, this is an all-or-nothing
procedure; therefore, data from unsolved cases, low-quality diffracting crystals, or problematic
experiments are typically abandoned or discarded, limiting the potential for information
extraction and methods improvement.
The Fail2Fair project aims to learn from failure. To this end, we will develop a pipeline to annotate
and classify discarded crystallographic datasets and integrate them into the SciCat metadata
catalogue, an Open Research Data infrastructure established at the PSI (Paul Scherrer Institute).
By enriching SciCat metadata with detailed descriptions of crystallographic failure modes,
Fail2Fair will make these datasets findable, accessible, interoperable and reusable to the
scientific community in alignment with the FAIR principles and will support the advancement in
the development of new tools, including those based on Artificial Intelligence (AI).