Data evaluation on the fly: Auto-Rickshaw at the MX beamlines of the Australian Synchrotron

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dc.contributor.authorPanjikar, Sen_AU
dc.date.accessioned2023-09-28T01:27:36Zen_AU
dc.date.available2023-09-28T01:27:36Zen_AU
dc.date.issued2021-08-14en_AU
dc.date.statistics2023-04-18en_AU
dc.description.abstractAuto-Rickshaw [1,2] is a system for automated crystal structure determination. It provides computer coded decision-makers for successive and automated execution of a number of existing macromolecular crystallographic computer programs thus forming a software pipeline for automated and efficient crystal structure determination. Auto-Rickshaw (AR) is freely accessible to the crystallography community through the EMBL-Hamburg AR Server [3]. Recently, it has been installed at the ASCI cluster at the Australian Synchrotron which uses Docker and Kubernetes system for launching AR jobs in high-throughput manner. The synchrotron AR server is accessible to users from the MX beamline computers. AR at the MX beamlines can be invoked through command line or a web-based graphical user interface (GUI) for data and parameter input and for monitoring the progress of structure determination. It can be also invoked via automatic data processing if the parameter inputs have been pre set at the AR-GUI during X-ray diffraction experiment. A large number of possible structure solution paths are encoded in the system and the optimal path is selected as the structure solution evolves. The platform can carry out experimental (SAD, SIRAS, RIP or various MAD) and MR phasing or combination of experimental and MR phasing. The system has extended extensively for evaluation of multiple datasets for various phasing protocols as well as for evaluation of ligand binding and fragment screening. The new implementation and features will be discussed during the presentation. © 2022 The Authoren_AU
dc.identifier.articlenumberMS-82-3en_AU
dc.identifier.citationPanjikar, S. (2021). Data evaluation on the fly: Auto-Rickshaw on the MX beamlines of the Australian Synchrotron. Presentation to the IUCr 2021, 25th Congress of the International Union of Crystallography, Prague, Czech Republic, 14-22 August 2021. In Acta Crystallographica Section A: Foundations and Advances, 77(a2), C529. doii:10.1107/S0108767321091601en_AU
dc.identifier.conferenceenddate2022-08-22en_AU
dc.identifier.conferencenameIUCr 2021, 25th Congress of the International Union of Crystallographyen_AU
dc.identifier.conferenceplacePrague, Czech Republicen_AU
dc.identifier.conferencestartdate2022-08-14en_AU
dc.identifier.issn2053-2733en_AU
dc.identifier.issuea2en_AU
dc.identifier.journaltitleActa Crystallographica Section A: Foundations and Advancesen_AU
dc.identifier.otherMS-82-3en_AU
dc.identifier.paginationC529en_AU
dc.identifier.urihttps://doi.org/doi:10.1107/S0108767321091601en_AU
dc.identifier.urihttps://apo.ansto.gov.au/handle/10238/15131en_AU
dc.identifier.volume77en_AU
dc.language.isoenen_AU
dc.publisherInternational Union of Crystallographyen_AU
dc.relation.urihttps://doi.org/doi:10.1107/S0108767321091601en_AU
dc.subjectDataen_AU
dc.subjectBeamlinesen_AU
dc.subjectANSTOen_AU
dc.subjectCrystal structureen_AU
dc.subjectComputer codesen_AU
dc.subjectSynchrotronsen_AU
dc.subjectDatasetsen_AU
dc.titleData evaluation on the fly: Auto-Rickshaw at the MX beamlines of the Australian Synchrotronen_AU
dc.typeConference Abstracten_AU
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