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

Kanupriya Pande; Jeffrey J. Donatelli; Erik Malmerberg; Lutz Foucar; Billy K. Poon; Markus Sutter; Sabine Botha; Shibom Basu; R. Bruce Doak; Katerina Dörner; Sascha W. Epp; Lars Englert; Raimund Fromme; Elisabeth Hartmann; Robert Hartmann; Guenter Hauser; Johan Hattne; Ahmad Hosseinizadeh; Stephan Kassemeyer; Lukas Lomb; Sebastian F. Carron Montero; Andreas Menzel; Daniel Rolles; Artem Rudenko; Marvin M. Seibert; Raymond George Sierra; Peter Schwander; Abbas Ourmazd; Petra Fromme; Nicholas K. Sauter; Michael Bogan; John Bozek; Christoph Bostedt; Ilme Schlichting; Cheryl A. Kerfeld; Petrus H. Zwart

doi:10.1038/sdata.2018.201

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

Kanupriya Pande, Jeffrey J. Donatelli, Erik Malmerberg, Lutz Foucar, Billy K. Poon, Markus Sutter, Sabine Botha, Shibom Basu, R. Bruce Doak, Katerina Dörner, Sascha W. Epp, Lars Englert, Raimund Fromme, Elisabeth Hartmann, Robert Hartmann, Guenter Hauser, Johan Hattne, Ahmad Hosseinizadeh, Stephan Kassemeyer, Lukas LombSebastian F. Carron Montero, Andreas Menzel, Daniel Rolles, Artem Rudenko, Marvin M. Seibert, Raymond George Sierra, Peter Schwander, Abbas Ourmazd, Petra Fromme, Nicholas K. Sauter, Michael Bogan, John Bozek, Christoph Bostedt, Ilme Schlichting, Cheryl A. Kerfeld, Petrus H. Zwart

Research output: Contribution to journal › Article

2 Scopus citations

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.

Original language	English (US)
Article number	180201
Journal	Scientific Data
Volume	5
DOIs	https://doi.org/10.1038/sdata.2018.201
State	Published - 2018

ASJC Scopus subject areas

Statistics and Probability
Information Systems
Education
Computer Science Applications
Statistics, Probability and Uncertainty
Library and Information Sciences

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10.1038/sdata.2018.201

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Pande, K., Donatelli, J. J., Malmerberg, E., Foucar, L., Poon, B. K., Sutter, M., Botha, S., Basu, S., Doak, R. B., Dörner, K., Epp, S. W., Englert, L., Fromme, R., Hartmann, E., Hartmann, R., Hauser, G., Hattne, J., Hosseinizadeh, A., Kassemeyer, S., ... Zwart, P. H. (2018). Free-electron laser data for multiple-particle fluctuation scattering analysis. Scientific Data, 5, [180201]. https://doi.org/10.1038/sdata.2018.201

Free-electron laser data for multiple-particle fluctuation scattering analysis. / 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; Carron Montero, Sebastian F.; 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.

In: Scientific Data, Vol. 5, 180201, 2018.

Research output: Contribution to journal › Article

Pande, K, Donatelli, JJ, Malmerberg, E, Foucar, L, Poon, BK, Sutter, M, Botha, S, Basu, S, Doak, RB, Dörner, K, Epp, SW, Englert, L, Fromme, R, Hartmann, E, Hartmann, R, Hauser, G, Hattne, J, Hosseinizadeh, A, Kassemeyer, S, Lomb, L, Carron Montero, SF, Menzel, A, Rolles, D, Rudenko, A, Seibert, MM, Sierra, RG, Schwander, P, Ourmazd, A, Fromme, P, Sauter, NK, Bogan, M, Bozek, J, Bostedt, C, Schlichting, I, Kerfeld, CA & Zwart, PH 2018, 'Free-electron laser data for multiple-particle fluctuation scattering analysis', Scientific Data, vol. 5, 180201. https://doi.org/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 ; Carron Montero, Sebastian F. ; 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. In: Scientific Data. 2018 ; Vol. 5.

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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.",

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AU - Hauser, Guenter

AU - Hattne, Johan

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AU - Lomb, Lukas

AU - Carron Montero, Sebastian F.

AU - Menzel, Andreas

AU - Rolles, Daniel

AU - Rudenko, Artem

AU - Seibert, Marvin M.

AU - Sierra, Raymond George

AU - Schwander, Peter

AU - Ourmazd, Abbas

AU - Fromme, Petra

AU - Sauter, Nicholas K.

AU - Bogan, Michael

AU - Bozek, John

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