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Automated synchrotron crystallography for drug discovery: the LRL-CAT beamline at the APS

2011; Wiley; Volume: 67; Issue: a1 Linguagem: Inglês

10.1107/s0108767311098941

1600-5724

S.R. Wasserman, M. M. Holdmann, J. Koss, Dewi W. Lewis, L.L. Morisco, S. Sojitra, K. D. Visscher, S.K. Burley,

X-ray Diffraction in Crystallography

MicrosymposiaC46 robust mechanized experimental hardware, a flexible instrumentation control system with an intuitive user interface [1] and efficient integration of data collection and data analysis.A key component of the system is the Stanford Auto-Mounter (SAM), which can mount 198 samples without any manual intervention [2].The robot, in combination with other automated tasks, allow crystallography experiments to be carried out from the researchers' home institutions and other remote locations while retaining complete control over the experiment.Full remote access was implemented in 2005.Currently close to 80% of the user groups collect data totally remotely [3].Remote access to the SSRL computers is done via the NX client application provided by NoMachine, which provides a response close to that obtained at the beamline when a broadband connection is used.In addition, a web application, Web-Ice, can be used to analyze test diffraction images, calculate data collection strategy and carry out data processing [4].The latest efforts have focused on developing specialized workflows to fully automate highly iterative experiments (such as fragment-based drug search or mutant comparisons).To achieve this goal, a declarative programming language, RestFlow, has been developed.RestFlow facilitates the integration and sharing of scripts and programs by different workflows.Currently, a workflow automating all the steps from sample screening and selection to model refinement is under development.