Structural Dynamics at LCLS

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ABSTRACT: TR&D-3 TR&D-3 will focus on automating the LCLS structural biology experiment, using injector-based sample delivery, streamlining the process of solving new structures, and examining dynamic processes of biomolecules using mixing injectors and photo-excitation to trigger reactions. Significant effort is required to fully automate the LCLS experiment that requires the addition of new controls and feedback sensors combined with adept implementation of advanced algorithms to monitor the experiment and make corrections or flag for intervention when appropriate. The extremely effective MC beam lines at SR sources show what decades of innovation in these areas can accomplish. The SSRL SMB program is experienced in experimental automation and were the first SR beamlines in the world to offer a remote-access program to SR users, establishing a new paradigm for SR access and structural genomic. TR&D-3 intends to duplicate the successes at SR sources in automation, and achieve similar accomplishments at LCLS, including automated sample delivery, data collection, data analysis and feedback for experiments at room temperature. Shorter times to collect datasets with real time feedback of data quality and completeness (and in the case of time resolved experiments, difference data metrics) will allow more structures to be determined, which in turn will allow users measuring a dynamic process, such as an enzymatic reaction, to get a more complete structural time series. More effective and, consequently, shorter data collection times will also allow more samples, users and access to the unique capabilities of LCLS leading to a broader scientific impact in biomedical applications. With the study of dynamics under near physiological conditions being at the core of LCLS applications, this TR&D will provide enhanced visible light excitation capabilities and injector alignment to support time resolved studies, including the use of mixing injectors and laser illumination to trigger reactions. The use of laser-released caged compounds will drive dynamics studies of GPCRs and RNA polymerase-II. Laser-induced temperature jump capabilities will drive the goal of understanding protein dynamics by exciting them out of equilibrium and tracking the time-evolution of the system. Overall, TR&D-3 will aim to achieve the scientific goals of all the DBPs through improved reliability and automation of the entire experimental process.