Author: Androulakis, S.
Paper Title Page
WEPGF059 The Australian Store. Synchrotron Data Management Service for Macromolecular Crystallography 830
 
  • 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.  
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