Ab initio structure determination from experimental fluctuation X-ray scattering data
Abstract
Fluctuation X-ray scattering (FXS) is an emerging experimental technique in which X-ray solution scattering data are collected from particles in solution using ultrashort X-ray exposures generated by a free-electron laser (FEL). FXS experiments overcome the low data-to-parameter ratios associated with traditional solution scattering measurements by providing several orders of magnitude more information in the final processed data. Here we demonstrate the practical feasibility of FEL-based FXS on a biological multiple-particle system and describe data-processing techniques required to extract robust FXS data and significantly reduce the required number of snapshots needed by introducing an iterative noise-filtering technique. We showcase a successful ab initio electron density reconstruction from such an experiment, studying the Paramecium bursaria Chlorella virus (PBCV-1).
- Authors:
- Publication Date:
- Research Org.:
- SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1479619
- Alternate Identifier(s):
- OSTI ID: 1490637; OSTI ID: 1493266
- Grant/Contract Number:
- AC02-05CH11231; AC02-76SF00515; R01GM109019
- Resource Type:
- Journal Article: Published Article
- Journal Name:
- Proceedings of the National Academy of Sciences of the United States of America
- Additional Journal Information:
- Journal Name: Proceedings of the National Academy of Sciences of the United States of America Journal Volume: 115 Journal Issue: 46; Journal ID: ISSN 0027-8424
- Publisher:
- National Academy of Sciences, Washington, DC (United States)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; fluctuation X-ray scattering; small-angle scattering; free-electron laser
Citation Formats
Pande, Kanupriya, Donatelli, Jeffrey J., Malmerberg, Erik, Foucar, Lutz, Bostedt, Christoph, Schlichting, Ilme, and Zwart, Petrus H. Ab initio structure determination from experimental fluctuation X-ray scattering data. United States: N. p., 2018.
Web. doi:10.1073/pnas.1812064115.
Pande, Kanupriya, Donatelli, Jeffrey J., Malmerberg, Erik, Foucar, Lutz, Bostedt, Christoph, Schlichting, Ilme, & Zwart, Petrus H. Ab initio structure determination from experimental fluctuation X-ray scattering data. United States. https://doi.org/10.1073/pnas.1812064115
Pande, Kanupriya, Donatelli, Jeffrey J., Malmerberg, Erik, Foucar, Lutz, Bostedt, Christoph, Schlichting, Ilme, and Zwart, Petrus H. 2018.
"Ab initio structure determination from experimental fluctuation X-ray scattering data". United States. https://doi.org/10.1073/pnas.1812064115.
@article{osti_1479619,
title = {Ab initio structure determination from experimental fluctuation X-ray scattering data},
author = {Pande, Kanupriya and Donatelli, Jeffrey J. and Malmerberg, Erik and Foucar, Lutz and Bostedt, Christoph and Schlichting, Ilme and Zwart, Petrus H.},
abstractNote = {Fluctuation X-ray scattering (FXS) is an emerging experimental technique in which X-ray solution scattering data are collected from particles in solution using ultrashort X-ray exposures generated by a free-electron laser (FEL). FXS experiments overcome the low data-to-parameter ratios associated with traditional solution scattering measurements by providing several orders of magnitude more information in the final processed data. Here we demonstrate the practical feasibility of FEL-based FXS on a biological multiple-particle system and describe data-processing techniques required to extract robust FXS data and significantly reduce the required number of snapshots needed by introducing an iterative noise-filtering technique. We showcase a successful ab initio electron density reconstruction from such an experiment, studying the Paramecium bursaria Chlorella virus (PBCV-1).},
doi = {10.1073/pnas.1812064115},
url = {https://www.osti.gov/biblio/1479619},
journal = {Proceedings of the National Academy of Sciences of the United States of America},
issn = {0027-8424},
number = 46,
volume = 115,
place = {United States},
year = {Mon Oct 29 00:00:00 EDT 2018},
month = {Mon Oct 29 00:00:00 EDT 2018}
}
Web of Science
Figures / Tables:
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