(latest version is forked from this) Serial Crystallography (wip)

Experiments generate up to 150 TB per day of data saved at the measurement facility. Such large datasets are impractical for users to take home.

Subsequent analysis needs to be performed remotely making it attractive for deployment as a cloud-like use case. Involving EOSC in the analysis and re-use of this data is an appropriate use case.

Serial crystallography is a beamline technique for collecting information on the structure of a protein without growing large protein crystals. Instead, a large number of small protein crystals are held in a pulsed X-ray beam. In a second step, the series of produced images are used to reconstruct a precise 3-D image of the protein structure. Serial crystallography is the preferred technique for obtaining diffraction data of proteins at room temperature, where radiation damage from the X-ray beam starts rapidly. The standard software for analysing serial crystallography is “CrystFEL”.

The proposed workflow was rendered in a standard fashion to allow it to be easily adopted by arbitrary applications. The only requirements are a Docker or Singularity image of the containerised application and a Singularity installation on the target system.

To apply the workflow to a different application other than CrystFEL, only the install script needs to be updated. The required adjustments consist of the image registry, image name and tag as well as the names of the application commands, which are meant to be supported by the containerised deployment. The most recent version of the installation script is provided at DESY GitLab.



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