Author: Caradoc-Davies, T.
Paper Title Page
WEPGF059 The Australian Store. Synchrotron Data Management Service for Macromolecular Crystallography 1
 
  • G.R. Meyer, S. Androulakis, P.J. Bertling, A.M. Buckle, W.J. Goscinski, D. Groenewegen, C. Hines, A. Kannan, S. McGowan, S.M. Quenette, J. Rigby, P. Splawa-Neyman, J.M. Wettenhall
    Monash University, Clayton, Australia
  • D. Aragao, T. Caradoc-Davies, N. Mudie
    SLSA, Clayton, Australia
  • C.S. Bond
    University of Western Australia, Crawley, Australia
 
  Store. Synchrotron is a service for management and publication of diffraction data from the macromolecular crystallography (MX) beamlines of the Australian Synchrotron. Since the start of the development, in 2013, the service has handled over 51.8 TB of raw data (~ 4.1 million files). Raw data and autoprocessing results are made available securely via the web and SFTP so experimenters can sync it to their labs for further analysis. With the goal of becoming a large public repository of raw diffraction data, a guided publishing workflow which optionally captures discipline specific information was built. The MX-specific workflow links PDB coordinates from the PDB to raw data. An optionally embargoed DOI is created for convenient citation. This repository will be a valuable tool for crystallography software developers. To support complex projects, integration of other instruments such as microscopes is underway. We developed an application that captures any data from instrument computers, enabling centralised data management without the need for custom ingestion workflows. The next step is to integrate the hosted data with interactive processing and analysis tools on virtual desktops.  
poster icon Poster WEPGF059 [2.109 MB]  
 
THHC3O04
A Web-Based User Interface for MX1 and MX2 Beamline Data collection at the Australian Synchrotron  
 
  • L.M. Jong, D. Aragao, T. Caradoc-Davies, M. Clift, N. Cowieson, C.U. Felzmann, N. Mudie
    SLSA, Clayton, Australia
 
  The MX1 and MX2 beamlines at the Australian Synchrotron are single crystal diffraction beamlines, servicing the needs of protein and chemical crystallography communities. A web-based user interface for driving data collections, called YAIBEX (Yet Another Integrated Beamline Environment for Crystallography) has been developed. This system is designed to replace the collect tab on the SSRL BluICE system which is written in TCL language and was forked at deployment from the original code making it difficult to take advantage of bug fixes and improvements from the upstream. Our system utilises Flask, a minimalist Python web application framework, chosen to leverage the existing Python-based infrastructure existing at the beamline, the language's widespread use in the scientific community including existing libraries, and better support from the local Controls and Scientific Computing groups. Improvements on the existing system include integration with custom beamline libraries, user portal integration for pre-filling information and an easy, tabular layout to view a history of data collections for the current session and remote access directly in the user internet browser.  
slides icon Slides THHC3O04 [3.414 MB]