Containerized Serial Crystallography “CrystFEL” VISA workflow
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...
Scientific topics: crystallography
Keywords: CrystFEL, Serial crystallography, pulsed X-ray beam, VISA
Resource type: workflow
Containerized Serial Crystallography “CrystFEL” VISA workflow
https://pan-training.eu/workflows/containerized-serial-crystallography-visa-workflow
https://pan-training.eu/materials/containerized-serial-crystallography-crystfel-visa-workflow
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 beam-line 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, which would allow it to be easily adopted by arbitrary systems or also other containerized applications. The only requirements are an Apptainer installation on the system and a Docker or Singularity/Apptainer image of the application, as well as an adjustment of the configuration file for the wrapper script.
crystallography
CrystFEL, Serial crystallography, pulsed X-ray beam, VISA
research data scientist
scientific
RDMO - Research Data Management Organiser
A tool to support the planning, implementation, and organisation of research data management.
Keywords: FAIR, DMP
Resource type: tool
RDMO - Research Data Management Organiser
https://rdmo.aip.de/
https://pan-training.eu/materials/rdmo-research-data-management-organiser
A tool to support the planning, implementation, and organisation of research data management.
FAIR, DMP
data curator
research data scientist
research data engineer
instrument scientist
PaN users
The FAIR Experiment
Video recording of the workshop exploring the FAIR Experiment at PaN facilities (02/10/2020)
Keywords: FAIR, research data, data management, metadata, wp2-ExPaNDS
Resource type: video
The FAIR Experiment
https://vimeo.com/493767139
https://pan-training.eu/materials/the-fair-experiment
Video recording of the workshop exploring the FAIR Experiment at PaN facilities (02/10/2020)
FAIR, research data, data management, metadata, wp2-ExPaNDS
facility staff
instrument scientist
FAIR for facilities
Video recording of the workshop providing an overview of FAIR to PaN facilities (01/10/2020)
Keywords: FAIR, research data, wp2-ExPaNDS
Resource type: video
FAIR for facilities
https://vimeo.com/493620481
https://pan-training.eu/materials/fair-for-facilities
Video recording of the workshop providing an overview of FAIR to PaN facilities (01/10/2020)
FAIR, research data, wp2-ExPaNDS
PaN Community
instrument scientist
facility staff