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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); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1479619
Alternate Identifier(s):
OSTI ID: 1490637; OSTI ID: 1493266
Grant/Contract Number:  
AC02-05CH11231; R01GM109019; AC02-76SF00515
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 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.
@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. 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},
issn = {0027-8424},
number = 46,
volume = 115,
place = {United States},
year = {2018},
month = {10}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record at 10.1073/pnas.1812064115

Citation Metrics:
Cited by: 1 work
Citation information provided by
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Figures / Tables:

Fig. 1 Fig. 1: (A and B) An FXS experiment is performed by taking femtosecond Xray diffraction snapshots of particles in solution (A) and computing angular intensity correlations over many images (B). The diffraction patterns consist of data collected on two detector pairs, the so-called back and front detectors, named after theirmore » location relative to the sample, capturing both the low and higher angular sections of the data. Artifacts, such as high-intensity streaks originating from the interface between the liquid jet and vacuum of the experimental chamber (depicted as yellow overloaded pixels), are present on both pairs and need to be identified and masked out before computing correlations.« less

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Works referenced in this record:

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    Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.