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Title: 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. In conclusion, we showcase a successful ab initio electron density reconstruction from such an experiment, studying the Paramecium bursaria Chlorella virus (PBCV-1).

Authors:
 [1];  [1];  [2];  [3];  [4];  [3];  [1]
  1. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
  2. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Hit Discovery, Gothenburg (Sweden)
  3. Max Planck Institute for Medical Research, Heidelberg (Germany)
  4. SLAC National Accelerator Lab., Stanford, CA (United States)
Publication Date:
Research Org.:
SLAC National Accelerator Lab., Menlo Park, CA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1490637
Alternate Identifier(s):
OSTI ID: 1479619
Grant/Contract Number:  
AC02-05CH11231; R01GM109019; AC02-76SF00515
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Proceedings of the National Academy of Sciences of the United States of America
Additional Journal Information:
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. doi:10.1073/pnas.1812064115.
Pande, Kanupriya, Donatelli, Jeffrey J., Malmerberg, Erik, Foucar, Lutz, Bostedt, Christoph, Schlichting, Ilme, and Zwart, Petrus H.. Mon . "Ab initio structure determination from experimental fluctuation X-ray scattering data". United States. doi:10.1073/pnas.1812064115. https://www.osti.gov/servlets/purl/1490637.
@article{osti_1490637,
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. In conclusion, 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},
journal = {Proceedings of the National Academy of Sciences of the United States of America},
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}
}

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Works referenced in this record:

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