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Title: Serial snapshot crystallography for materials science with SwissFEL

Abstract

New opportunities for studying (sub)microcrystalline materials with small unit cells, both organic and inorganic, will open up when the X-ray free electron laser (XFEL) presently being constructed in Switzerland (SwissFEL) comes online in 2017. Our synchrotron-based experiments mimicking the 4%-energy-bandpass mode of the SwissFEL beam show that it will be possible to record a diffraction pattern of up to 10 randomly oriented crystals in a single snapshot, to index the resulting reflections, and to extract their intensities reliably. The crystals are destroyed with each XFEL pulse, but by combining snapshots from several sets of crystals, a complete set of data can be assembled, and crystal structures of materials that are difficult to analyze otherwise will become accessible. Even with a single shot, at least a partial analysis of the crystal structure will be possible, and with 10–50 femtosecond pulses, this offers tantalizing possibilities for time-resolved studies.

Authors:
 [1];  [1];  [1];  [2];  [3];  [4];  [1]
  1. Laboratory of Crystallography, ETH Zurich (Switzerland)
  2. Lawrence Berkeley National Lab., CA (United States)
  3. European Synchrotron Radiation Facility, Grenoble (France)
  4. SwissFEL, Paul Scherrer Institut, Villigen PSI (Switzerland)
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1209942
Grant/Contract Number:  
AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
IUCrJ
Additional Journal Information:
Journal Volume: 2; Journal Issue: 3; Journal ID: ISSN 2052-2525
Publisher:
International Union of Crystallography
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats

Dejoie, Catherine, Smeets, Stef, Baerlocher, Christian, Tamura, Nobumichi, Pattison, Philip, Abela, Rafael, and McCusker, Lynne B. Serial snapshot crystallography for materials science with SwissFEL. United States: N. p., 2015. Web. doi:10.1107/S2052252515006740.
Dejoie, Catherine, Smeets, Stef, Baerlocher, Christian, Tamura, Nobumichi, Pattison, Philip, Abela, Rafael, & McCusker, Lynne B. Serial snapshot crystallography for materials science with SwissFEL. United States. doi:10.1107/S2052252515006740.
Dejoie, Catherine, Smeets, Stef, Baerlocher, Christian, Tamura, Nobumichi, Pattison, Philip, Abela, Rafael, and McCusker, Lynne B. Tue . "Serial snapshot crystallography for materials science with SwissFEL". United States. doi:10.1107/S2052252515006740. https://www.osti.gov/servlets/purl/1209942.
@article{osti_1209942,
title = {Serial snapshot crystallography for materials science with SwissFEL},
author = {Dejoie, Catherine and Smeets, Stef and Baerlocher, Christian and Tamura, Nobumichi and Pattison, Philip and Abela, Rafael and McCusker, Lynne B.},
abstractNote = {New opportunities for studying (sub)microcrystalline materials with small unit cells, both organic and inorganic, will open up when the X-ray free electron laser (XFEL) presently being constructed in Switzerland (SwissFEL) comes online in 2017. Our synchrotron-based experiments mimicking the 4%-energy-bandpass mode of the SwissFEL beam show that it will be possible to record a diffraction pattern of up to 10 randomly oriented crystals in a single snapshot, to index the resulting reflections, and to extract their intensities reliably. The crystals are destroyed with each XFEL pulse, but by combining snapshots from several sets of crystals, a complete set of data can be assembled, and crystal structures of materials that are difficult to analyze otherwise will become accessible. Even with a single shot, at least a partial analysis of the crystal structure will be possible, and with 10–50 femtosecond pulses, this offers tantalizing possibilities for time-resolved studies.},
doi = {10.1107/S2052252515006740},
journal = {IUCrJ},
number = 3,
volume = 2,
place = {United States},
year = {2015},
month = {4}
}

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Cited by: 4 works
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Works referenced in this record:

De novo protein crystal structure determination from X-ray free-electron laser data
journal, November 2013

  • Barends, Thomas R. M.; Foucar, Lutz; Botha, Sabine
  • Nature, Vol. 505, Issue 7482
  • DOI: 10.1038/nature12773

The `Seed-Skewness' Method for Integration of Peaks on Imaging Plates
journal, April 1995

  • Bolotovsky, R.; White, M. A.; Darovsky, A.
  • Journal of Applied Crystallography, Vol. 28, Issue 2
  • DOI: 10.1107/S0021889894009696

High-Resolution Protein Structure Determination by Serial Femtosecond Crystallography
journal, May 2012


Indexing amyloid peptide diffraction from serial femtosecond crystallography: new algorithms for sparse patterns
journal, January 2015

  • Brewster, Aaron S.; Sawaya, Michael R.; Rodriguez, Jose
  • Acta Crystallographica Section D Biological Crystallography, Vol. 71, Issue 2
  • DOI: 10.1107/S1399004714026145

Angle calculations for 3- and 4-circle X-ray and neutron diffractometers
journal, April 1967


Femtosecond X-ray protein nanocrystallography
journal, February 2011

  • Chapman, Henry N.; Fromme, Petra; Barty, Anton
  • Nature, Vol. 470, Issue 7332, p. 73-77
  • DOI: 10.1038/nature09750

Automated indexing for texture and strain measurement with broad-bandpass x-ray microbeams
journal, November 1999

  • Chung, Jin-Seok; Ice, Gene E.
  • Journal of Applied Physics, Vol. 86, Issue 9
  • DOI: 10.1063/1.371507

Feasibility of one-shot-per-crystal structure determination using Laue diffraction
journal, December 2009

  • Cornaby, Sterling; Szebenyi, Doletha M. E.; Smilgies, Detlef-M.
  • Acta Crystallographica Section D Biological Crystallography, Vol. 66, Issue 1
  • DOI: 10.1107/S0907444909037731

Structure determination from powder diffraction data
journal, December 2007

  • David, W. I. F.; Shankland, K.
  • Acta Crystallographica Section A Foundations of Crystallography, Vol. 64, Issue 1
  • DOI: 10.1107/S0108767307064252

Determining the energy-dependent X-ray flux variation of a synchrotron beamline using Laue diffraction patterns
journal, January 2011

  • Dejoie, Catherine; Kunz, Martin; Tamura, Nobumichi
  • Journal of Applied Crystallography, Vol. 44, Issue 1
  • DOI: 10.1107/S0021889810052015

Using a non-monochromatic microbeam for serial snapshot crystallography
journal, April 2013

  • Dejoie, Catherine; McCusker, Lynne B.; Baerlocher, Christian
  • Journal of Applied Crystallography, Vol. 46, Issue 3
  • DOI: 10.1107/S0021889813005888

Can Laue microdiffraction be used to solve and refine complex inorganic structures?
journal, November 2013

  • Dejoie, Catherine; McCusker, Lynne B.; Baerlocher, Christian
  • Journal of Applied Crystallography, Vol. 46, Issue 6
  • DOI: 10.1107/S0021889813026307

Indexing in single-crystal diffractometry with an obstinate list of reflections
journal, April 1992


The Computational Crystallography Toolbox : crystallographic algorithms in a reusable software framework
journal, January 2002

  • Grosse-Kunstleve, Ralf W.; Sauter, Nicholas K.; Moriarty, Nigel W.
  • Journal of Applied Crystallography, Vol. 35, Issue 1
  • DOI: 10.1107/S0021889801017824

Recording Diffraction Data for Structure Determination for Very Small Crystals
journal, November 1996


Accurate macromolecular structures using minimal measurements from X-ray free-electron lasers
journal, March 2014

  • Hattne, Johan; Echols, Nathaniel; Tran, Rosalie
  • Nature Methods, Vol. 11, Issue 5
  • DOI: 10.1038/nmeth.2887

The recording and analysis of synchrotron X-radiation Laue diffraction photographs
journal, October 1989

  • Helliwell, J. R.; Habash, J.; Cruickshank, D. W. J.
  • Journal of Applied Crystallography, Vol. 22, Issue 5
  • DOI: 10.1107/S0021889889006564

Evaluation of single-crystal X-ray diffraction data from a position-sensitive detector
journal, December 1988


Automatic processing of rotation diffraction data from crystals of initially unknown symmetry and cell constants
journal, December 1993


XDS
journal, January 2010

  • Kabsch, Wolfgang
  • Acta Crystallographica Section D Biological Crystallography, Vol. 66, Issue 2
  • DOI: 10.1107/S0907444909047337

Towards automated diffraction tomography: Part I—Data acquisition
journal, June 2007


The integration of macromolecular diffraction data
journal, December 2005

  • Leslie, Andrew G. W.
  • Acta Crystallographica Section D Biological Crystallography, Vol. 62, Issue 1
  • DOI: 10.1107/S0907444905039107

Precession electron diffraction – a topical review
journal, January 2015


Crystal structure and structure-related properties of ZSM-5
journal, July 1981

  • Olson, D. H.; Kokotailo, G. T.; Lawton, S. L.
  • The Journal of Physical Chemistry, Vol. 85, Issue 15
  • DOI: 10.1021/j150615a020

Ab initio structure solution by charge flipping
journal, March 2004

  • Oszlányi, Gábor; Sütő, András
  • Acta Crystallographica Section A Foundations of Crystallography, Vol. 60, Issue 2
  • DOI: 10.1107/S0108767303027569

SUPERFLIP – a computer program for the solution of crystal structures by charge flipping in arbitrary dimensions
journal, July 2007


Structure refinement using precession electron diffraction tomography and dynamical diffraction: theory and implementation
journal, February 2015

  • Palatinus, Lukáš; Petříček, Václav; Corrêa, Cinthia Antunes
  • Acta Crystallographica Section A Foundations and Advances, Vol. 71, Issue 2
  • DOI: 10.1107/S2053273315001266

Coherent science at the SwissFEL x-ray laser
journal, March 2010


Science Opportunities at the SwissFEL X-ray Laser
journal, February 2014

  • Patterson, Bruce D.; Beaud, Paul; Braun, Hans H.
  • CHIMIA International Journal for Chemistry, Vol. 68, Issue 1
  • DOI: 10.2533/chimia.2014.73

In situ serial Laue diffraction on a microfluidic crystallization device
journal, November 2014

  • Perry, Sarah L.; Guha, Sudipto; Pawate, Ashtamurthy S.
  • Journal of Applied Crystallography, Vol. 47, Issue 6
  • DOI: 10.1107/S1600576714023322

Silicon nitride windows for electron microscopy of whole cells: SILICON NITRIDE WINDOWS FOR ELECTRON MICROSCOPY OF WHOLE CELLS
journal, July 2011


Robust indexing for automatic data collection
journal, May 2004

  • Sauter, Nicholas K.; Grosse-Kunstleve, Ralf W.; Adams, Paul D.
  • Journal of Applied Crystallography, Vol. 37, Issue 3
  • DOI: 10.1107/S0021889804005874

A short history of SHELX
journal, December 2007

  • Sheldrick, George M.
  • Acta Crystallographica Section A Foundations of Crystallography, Vol. 64, Issue 1, p. 112-122
  • DOI: 10.1107/S0108767307043930

An Algorithm for Automatic Indexing of Oscillation Images using Fourier Analysis
journal, December 1997

  • Steller, I.; Bolotovsky, R.; Rossmann, M. G.
  • Journal of Applied Crystallography, Vol. 30, Issue 6
  • DOI: 10.1107/S0021889897008777

A fast expected time algorithm for the 2-D point pattern matching problem
journal, August 2004


Double conical beam-rocking system for measurement of integrated electron diffraction intensities
journal, March 1994


Crystallographic data processing for free-electron laser sources
journal, June 2013

  • White, Thomas A.; Barty, Anton; Stellato, Francesco
  • Acta Crystallographica Section D Biological Crystallography, Vol. 69, Issue 7
  • DOI: 10.1107/S0907444913013620

CrystFEL : a software suite for snapshot serial crystallography
journal, March 2012

  • White, Thomas A.; Kirian, Richard A.; Martin, Andrew V.
  • Journal of Applied Crystallography, Vol. 45, Issue 2
  • DOI: 10.1107/S0021889812002312

Structural Determination of Ordered Porous Solids by Electron Crystallography
journal, August 2013

  • Willhammar, Tom; Yun, Yifeng; Zou, Xiaodong
  • Advanced Functional Materials, Vol. 24, Issue 2
  • DOI: 10.1002/adfm.201301949

Time-resolved crystallography using the Hadamard transform
journal, October 2014

  • Yorke, Briony A.; Beddard, Godfrey S.; Owen, Robin L.
  • Nature Methods, Vol. 11, Issue 11
  • DOI: 10.1038/nmeth.3139

Collecting 3D electron diffraction data by the rotation method
journal, January 2010

  • Zhang, Daliang; Oleynikov, Peter; Hovmöller, Sven
  • Zeitschrift für Kristallographie, Vol. 225, Issue 2-3
  • DOI: 10.1524/zkri.2010.1202

    Works referencing / citing this record:

    Quantitative microstructural imaging by scanning Laue x-ray micro- and nanodiffraction
    journal, June 2016

    • Chen, Xian; Dejoie, Catherine; Jiang, Tengfei
    • MRS Bulletin, Vol. 41, Issue 6
    • DOI: 10.1557/mrs.2016.97

    3D-structured supports create complete data sets for electron crystallography
    journal, July 2019

    • Wennmacher, Julian T. C.; Zaubitzer, Christian; Li, Teng
    • Nature Communications, Vol. 10, Issue 1
    • DOI: 10.1038/s41467-019-11326-2

    Indexing of grazing-incidence X-ray diffraction patterns: the case of fibre-textured thin films
    journal, July 2018

    • Simbrunner, Josef; Simbrunner, Clemens; Schrode, Benedikt
    • Acta Crystallographica Section A Foundations and Advances, Vol. 74, Issue 4
    • DOI: 10.1107/s2053273318006629