Abstract
Logging experiments with the laboratory-information management system ISPyB (Information System for Protein crystallography Beamlines) enhances the automation of small-angle X-ray scattering of biological macromolecules in solution (BioSAXS) experiments. The ISPyB interface provides immediate user-oriented online feedback and enables data cross-checking and downstream analysis. To optimize data quality and completeness, ISPyBB (ISPyB for BioSAXS) makes it simple for users to compare the results from new measurements with previous acquisitions from the same day or earlier experiments in order to maximize the ability to collect all data required in a single synchrotron visit. The graphical user interface (GUI) of ISPyBB has been designed to guide users in the preparation of an experiment. The input of sample information and the ability to outline the experimental aims in advance provides feedback on the number of measurements required, calculation of expected sample volumes and time needed to collect the data: all of this information aids the users to better prepare for their trip to the synchrotron. A prototype version of the ISPyBB database is now available at the European Synchrotron Radiation Facility (ESRF) beamline BM29 and is already greatly appreciated by academic users and industrial clients. It will soon be available at the PETRA III beamline P12 and the Diamond Light Source beamlines I22 and B21.
Highlights
Since 2008, the European Synchrotron Radiation Facility (ESRF) has been collaborating with Diamond Light Source (DLS), resulting in a multi-site, generic laboratory information-management system (LIMS) for synchrotron-based macromolecular crystallography (MX) experiments
When an online sizeexclusion chromatography (SEC) experiment is performed, ISPyBB provides an overview of the results of AUTORG (Petoukhov et al, 2007), I0 and Rg, as well as the mass estimate based on the approach of Rambo & Tainer (2013), for each individual frame
An example is the comparison of molecular mass (MM) obtained from the measured I0 and from Porod volume estimates, which relates to the accuracy of concentration normalization
Summary
In the last 15 years, advances in sample preparation coupled with improvement of synchrotron beamlines and automation of data analysis has gradually led to an increasing need for organizing the deluge of data produced. To better serve the needs of the user community, the dedicated (with rapid access) high-throughput BioSAXS beamline BM29 at the ESRF has been upgraded (Pernot et al, 2013). This beamline offers fully automated data collection and analysis to facilitate all experimental access modes for structural biology at the ESRF (standard, remote or full service). If experiments are defined in advance and details uploaded on demand to data-acquisition software, the initiation of data collection without any loss of beamtime is possible. Screening all the acquired data and automated analysis results in a database that presents the relevant information and enables feedback on further experimental strategy
Sign-in/Register to view highlights & summary Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callMore From: Acta Crystallographica Section D Biological Crystallography
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
