Integrating Data Sources in CCP4 Cloud for Online Structure Determination

Jools Wills, Andrey Lebedev, Maria Fando, Ville Uski, Charles Ballard, Ronan Keegan, and Eugene Krissinel Over the past decade, Macromolecular Crystallography (MX) has increasingly embraced online solutions acrossboth experimental and computational stages of structure determination. This online workflow typically beginswith shipping crystals to a synchrotron facility, followed by remote data collection, then progresses through dataprocessing and structure solution using web-based software, and concludes with deposition in the Protein DataBank (PDB). The online approach offers numerous advantages, such as enhanced collaboration, freedom from geographicconstraints, improved data security, and reliable long-term data management. Reflecting these trends, CCP4 hasdeveloped CCP4 Cloud [1] – a comprehensive platform supporting the entire crystallographic computationworkflow, from diffraction image processing to structure refinement and preparation of the PDB depositionpackage. To achieve seamless integration from data collection to structure solution, we have developed DataLink [2] – afile and database storage service with a web-based API designed to retrieve raw diffraction image data from avariety of sources. These include online repositories such as SBGrid, Protein Diffraction, Zenodo, and XRDa, aswell as potential direct integrations with synchrotrons and laboratory diffractometers.In this talk, I will give an overview of DataLink and its functionality including detailing the API and how itintegrates with CCP4 Cloud and Diamond. I will also detail a new CCP4 Cloud installer tool [3], enablinginstitutions such as synchrotrons, research labs, and companies to meet internal data management requirementswhile leveraging local computational infrastructure. [1] Krissinel, E., Lebedev, A.A., Uski, V., Ballard, C.B., Keegan, R.M., Kovalevskiy, O., Nicholls, R.A., Pannu, N.S., Skubak, P.,Berrisford, J., Fando, M., Lohkamp, B., Wojdyr, M., Simpkin, A.J., Thomas, J.M.H., Oliver, C., Vonrhein, C., Chojnowski, G., Basle,A., Purkiss, A., Isupov, M.N., McNicholas, S., Lowe, E., Trivino, J., Cowtan, K., Agirre, J., Rigden, D.J., Uson, I., Lamzin, V., Tews, I.,Bricogne, G., Leslie, A.G.W. & Brown, D.G. (2022) CCP4 Cloud for structure determination and project management inmacromolecular crystallography. Acta Cryst. D78: 1079-1089; doi:10.1107/S2059798322007987. URL: https://cloud.ccp4.ac.uk[2] DataLink web service with API: https://gitlab.com/CCP4/jsCoFE/-/tree/develop/js-datalink[3] CCP4 Cloud setup tool: https://ccp4forge.rc-harwell.ac.uk/ccp4/ccp4cloud-setup