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Title: Free-electron laser data for multiple-particle fluctuation scattering analysis

Abstract

Fluctuation X-ray scattering (FXS) is an emerging experimental technique in which solution scattering data are collected using X-ray exposures below rotational diffusion times, resulting in angularly anisotropic X-ray snapshots that provide several orders of magnitude more information than traditional solution scattering data. Such experiments can be performed using the ultrashort X-ray pulses provided by a free-electron laser source, allowing one to collect a large number of diffraction patterns in a relatively short time. Here, we describe a test data set for FXS, obtained at the Linac Coherent Light Source, consisting of close to 100 000 multi-particle diffraction patterns originating from approximately 50 to 200 Paramecium Bursaria Chlorella virus particles per snapshot. In addition to the raw data, a selection of high-quality pre-processed diffraction patterns and a reference SAXS profile are provided.

Authors:
 [1];  [1];  [2];  [3];  [1]; ORCiD logo [1];  [4];  [5];  [6];  [7];  [8];  [9];  [10];  [11];  [12];  [13]; ORCiD logo [14];  [15];  [11];  [11] more »;  [16]; ORCiD logo [17];  [18];  [19];  [20];  [20];  [15]; ORCiD logo [15];  [21];  [1];  [22];  [23];  [24]; ORCiD logo [3];  [25];  [1] « less
  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-Institut fur medizinische Forschung, Heidelberg (Germany); Max Planck Advanced Study Group, Hamburg (Germany)
  4. Max-Planck-Institut fur medizinische Forschung, Heidelberg (Germany); Univ. of Hamburg, Hamburg (Germany)
  5. Arizona State Univ., Tempe, AZ (United States); Paul Scherrer Inst. (PSI), Villigen (Switzerland)
  6. Max-Planck-Institut fur medizinische Forschung, Heidelberg (Germany); Arizona State Univ., Tempe, AZ (United States)
  7. Arizona State Univ., Tempe, AZ (United States); European XFEL GmbH, Schenefeld (Germany)
  8. Max Planck Advanced Study Group, Hamburg (Germany); Max-Planck-Institut für Kernphysik, Heidelberg (Germany); Max Planck Institute for the Structure and Dynamics of Matter, Hamburg (Germany)
  9. Max-Planck-Institut fur extraterrestrische Physik, Garching (Germany); Univ. Oldenburg, Oldenburg (Germany)
  10. Arizona State Univ., Tempe, AZ (United States)
  11. Max-Planck-Institut fur medizinische Forschung, Heidelberg (Germany)
  12. PNSensor GmbH, Munchen (Germany)
  13. Max-Planck-Institut fur extraterrestrische Physik, Garching (Germany)
  14. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of California, Los Angeles, CA (United States)
  15. Univ. of Wisconsin, Milwaukee, WI (United States)
  16. SLAC National Accelerator Lab., Stanford, CA (United States); California Lutheran Univ., Thousand Oaks, CA (United States)
  17. Paul Scherrer Inst. (PSI), Villigen (Switzerland)
  18. Max-Planck-Institut fur medizinische Forschung, Heidelberg (Germany); Max Planck Advanced Study Group, Hamburg (Germany); Kansas State Univ., Manhattan, KS (United States)
  19. Max Planck Advanced Study Group, Hamburg (Germany); Max-Planck-Institut fur Kernphysik, Heidelberg (Germany); Kansas State Univ., Manhattan, KS (United States)
  20. SLAC National Accelerator Lab., Stanford, CA (United States)
  21. Max-Planck-Institut fur Kernphysik, Heidelberg (Germany)
  22. SLAC National Accelerator Lab., Stanford, CA (United States); Traction on Demand, Burnaby, BC (Canada)
  23. SLAC National Accelerator Lab., Stanford, CA (United States); Synchrotron SOLEIL, Gif-sur-Yvette Cedex (France)
  24. SLAC National Accelerator Lab., Stanford, CA (United States); Northwestern Univ., Evanston, IL (United States); Argonne National Lab. (ANL), Argonne, IL (United States)
  25. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Michigan State Univ., East Lansing, MI (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
OSTI Identifier:
1490633
Alternate Identifier(s):
OSTI ID: 1494082
Grant/Contract Number:  
AC02-76SF00515; AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
Scientific Data
Additional Journal Information:
Journal Volume: 5; Journal ID: ISSN 2052-4463
Publisher:
Nature Publishing Group
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS

Citation Formats

Pande, Kanupriya, Donatelli, Jeffrey J., Malmerberg, Erik, Foucar, Lutz, Poon, Billy K., Sutter, Markus, Botha, Sabine, Basu, Shibom, Doak, R. Bruce, Dörner, Katerina, Epp, Sascha W., Englert, Lars, Fromme, Raimund, Hartmann, Elisabeth, Hartmann, Robert, Hauser, Guenter, Hattne, Johan, Hosseinizadeh, Ahmad, Kassemeyer, Stephan, Lomb, Lukas, Montero, Sebastian F. Carron, Menzel, Andreas, Rolles, Daniel, Rudenko, Artem, Seibert, Marvin M., Sierra, Raymond George, Schwander, Peter, Ourmazd, Abbas, Fromme, Petra, Sauter, Nicholas K., Bogan, Michael, Bozek, John, Bostedt, Christoph, Schlichting, Ilme, Kerfeld, Cheryl A., and Zwart, Petrus H. Free-electron laser data for multiple-particle fluctuation scattering analysis. United States: N. p., 2018. Web. doi:10.1038/sdata.2018.201.
Pande, Kanupriya, Donatelli, Jeffrey J., Malmerberg, Erik, Foucar, Lutz, Poon, Billy K., Sutter, Markus, Botha, Sabine, Basu, Shibom, Doak, R. Bruce, Dörner, Katerina, Epp, Sascha W., Englert, Lars, Fromme, Raimund, Hartmann, Elisabeth, Hartmann, Robert, Hauser, Guenter, Hattne, Johan, Hosseinizadeh, Ahmad, Kassemeyer, Stephan, Lomb, Lukas, Montero, Sebastian F. Carron, Menzel, Andreas, Rolles, Daniel, Rudenko, Artem, Seibert, Marvin M., Sierra, Raymond George, Schwander, Peter, Ourmazd, Abbas, Fromme, Petra, Sauter, Nicholas K., Bogan, Michael, Bozek, John, Bostedt, Christoph, Schlichting, Ilme, Kerfeld, Cheryl A., & Zwart, Petrus H. Free-electron laser data for multiple-particle fluctuation scattering analysis. United States. doi:10.1038/sdata.2018.201.
Pande, Kanupriya, Donatelli, Jeffrey J., Malmerberg, Erik, Foucar, Lutz, Poon, Billy K., Sutter, Markus, Botha, Sabine, Basu, Shibom, Doak, R. Bruce, Dörner, Katerina, Epp, Sascha W., Englert, Lars, Fromme, Raimund, Hartmann, Elisabeth, Hartmann, Robert, Hauser, Guenter, Hattne, Johan, Hosseinizadeh, Ahmad, Kassemeyer, Stephan, Lomb, Lukas, Montero, Sebastian F. Carron, Menzel, Andreas, Rolles, Daniel, Rudenko, Artem, Seibert, Marvin M., Sierra, Raymond George, Schwander, Peter, Ourmazd, Abbas, Fromme, Petra, Sauter, Nicholas K., Bogan, Michael, Bozek, John, Bostedt, Christoph, Schlichting, Ilme, Kerfeld, Cheryl A., and Zwart, Petrus H. Tue . "Free-electron laser data for multiple-particle fluctuation scattering analysis". United States. doi:10.1038/sdata.2018.201. https://www.osti.gov/servlets/purl/1490633.
@article{osti_1490633,
title = {Free-electron laser data for multiple-particle fluctuation scattering analysis},
author = {Pande, Kanupriya and Donatelli, Jeffrey J. and Malmerberg, Erik and Foucar, Lutz and Poon, Billy K. and Sutter, Markus and Botha, Sabine and Basu, Shibom and Doak, R. Bruce and Dörner, Katerina and Epp, Sascha W. and Englert, Lars and Fromme, Raimund and Hartmann, Elisabeth and Hartmann, Robert and Hauser, Guenter and Hattne, Johan and Hosseinizadeh, Ahmad and Kassemeyer, Stephan and Lomb, Lukas and Montero, Sebastian F. Carron and Menzel, Andreas and Rolles, Daniel and Rudenko, Artem and Seibert, Marvin M. and Sierra, Raymond George and Schwander, Peter and Ourmazd, Abbas and Fromme, Petra and Sauter, Nicholas K. and Bogan, Michael and Bozek, John and Bostedt, Christoph and Schlichting, Ilme and Kerfeld, Cheryl A. and Zwart, Petrus H.},
abstractNote = {Fluctuation X-ray scattering (FXS) is an emerging experimental technique in which solution scattering data are collected using X-ray exposures below rotational diffusion times, resulting in angularly anisotropic X-ray snapshots that provide several orders of magnitude more information than traditional solution scattering data. Such experiments can be performed using the ultrashort X-ray pulses provided by a free-electron laser source, allowing one to collect a large number of diffraction patterns in a relatively short time. Here, we describe a test data set for FXS, obtained at the Linac Coherent Light Source, consisting of close to 100 000 multi-particle diffraction patterns originating from approximately 50 to 200 Paramecium Bursaria Chlorella virus particles per snapshot. In addition to the raw data, a selection of high-quality pre-processed diffraction patterns and a reference SAXS profile are provided.},
doi = {10.1038/sdata.2018.201},
journal = {Scientific Data},
number = ,
volume = 5,
place = {United States},
year = {2018},
month = {10}
}

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Works referenced in this record:

Correlations in Scattered X-Ray Laser Pulses Reveal Nanoscale Structural Features of Viruses
journal, October 2017

  • Kurta, Ruslan P.; Donatelli, Jeffrey J.; Yoon, Chun Hong
  • Physical Review Letters, Vol. 119, Issue 15, Article No. 158102
  • DOI: 10.1103/PhysRevLett.119.158102

Operational properties of fluctuation X-ray scattering data
journal, March 2015


Determination of Macromolecular Structure in Solution by Spatial Correlation of Scattering Fluctuations
journal, September 1977