CS Diffraction Data
Open reproducible raw diffraction data for access in pandemics
This case study spans raw diffraction data and specifically to link to the X-ray Diffraction raw data archive ‘XRDa’ at the Institute for Protein Research, Osaka University in Japan. XRDa is currently specifically tailored towards Asian depositors.
The scope is protein crystal structure diffraction experiments and analyses.
The quest to find medical treatments based on 3D structural data derived from protein crystal structure analysis has a long history. The current COVID-19 Pandemic, following vaccine treatments, can be supplemented by a drug treatment, or the use of both can of course be envisaged. Searches for lead compounds to drugs require as precise as possible protein molecular models and then protein with bound ligand crystal structures. Reproducibility of such data sets is paramount. Ideally, with the approach being followed here, there would be a single point of contact for definitive molecular models. Our approach would thereby seek to avoid multiple versions of a protein model derived from a single raw diffraction data set.
Drug discovery with protein crystallography has a long history which we can trace to such acclaimed researchers as Dr Max Perutz, Nobel Prize in Chemistry 1962 and whose book, for example, Protein Structure: New Approaches to Disease and Therapy summarises the way forward.
This Case study would provide:
the point of contact for volunteer data reviewers
Coordinator of community discussion to agree metrics of ‘definitive reusability’ of these raw diffraction data sets and ensuing single, definitive, protein models derived from them
a direct communication to the Japanese initiative of the XRDa (X-ray Diffraction Archive) at the Institute of Protein Research, Osaka University for global researchers
Co-chairs
John R Helliwell, University of Manchester, UK
Genji Kurisu, Osaka University, Japan
Secretariat Contacts
Hana Pergl, CODATA