Megahertz pulse trains enable multi-hit serial femtosecond crystallography experiments at X-ray free electron lasers,Nature Communications

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Megahertz pulse trains enable multi-hit serial femtosecond crystallography experiments at X-ray free electron lasers
Nature Communications ( IF 14.7 ) Pub Date : 2022-08-11 , DOI: 10.1038/s41467-022-32434-6
Susannah Holmes _{1,

2} , Henry J Kirkwood ₃ , Richard Bean ₃ , Klaus Giewekemeyer ₃ , Andrew V Martin ₄ , Marjan Hadian-Jazi _{1,

3,

5} , Max O Wiedorn ₆ , Dominik Oberthür ₆ , Hugh Marman _{1,

2} , Luigi Adriano ₇ , Nasser Al-Qudami ₃ , Saša Bajt _{6,

8} , Imrich Barák ₉ , Sadia Bari ₇ , Johan Bielecki ₃ , Sandor Brockhauser ₃ , Mathew A Coleman ₁₀ , Francisco Cruz-Mazo _{11,

12} , Cyril Danilevski ₃ , Katerina Dörner ₃ , Alfonso M Gañán-Calvo ₁₁ , Rita Graceffa ₃ , Hans Fanghor _{3,

13,

14} , Michael Heymann ₁₅ , Matthias Frank ₁₀ , Alexander Kaukher ₃ , Yoonhee Kim ₃ , Bostjan Kobe ₁₆ , Juraj Knoška _{6,

17} , Torsten Laurus ₇ , Romain Letrun ₃ , Luis Maia ₃ , Marc Messerschmidt ₁₈ , Markus Metz ₆ , Thomas Michelat ₃ , Grant Mills ₃ , Serguei Molodtsov _{3,

19,

20} , Diana C F Monteiro _{8,

21} , Andrew J Morgan _{6,

22} , Astrid Münnich ₃ , Gisel E Peña Murillo ₆ , Gianpietro Previtali ₃ , Adam Round ₃ , Tokushi Sato _{3,

7} , Robin Schubert ₃ , Joachim Schulz ₃ , Megan Shelby ₁₀ , Carolin Seuring _{6,

8} , Jonas A Sellberg ₂₃ , Marcin Sikorski ₃ , Alessandro Silenzi ₃ , Stephan Stern ₃ , Jola Sztuk-Dambietz ₃ , Janusz Szuba ₃ , Martin Trebbin _{19,

24} , Patrick Vagovic ₃ , Thomas Ve ₂₅ , Britta Weinhausen ₃ , Krzysztof Wrona ₃ , Paul Lourdu Xavier _{3,

6,

13} , Chen Xu ₃ , Oleksandr Yefanov ₆ , Keith A Nugent ₂₆ , Henry N Chapman _{6,

8,

17} , Adrian P Mancuso _{2,

3} , Anton Barty ₆ , Brian Abbey _{1,

2} , Connie Darmanin _{1,

2}

Affiliation

Department of Mathematical and Physical Sciences, School of Engineering, Computing and Mathematical Sciences, La Trobe University, Melbourne, VIC, 3086, Australia.
La Trobe Institute for Molecular Science, La Trobe University, Melbourne, VIC, 3086, Australia.
European XFEL, Holzkoppel 4, 22869, Schenefeld, Germany.
School of Science, RMIT University, Melbourne, VIC, 3000, Australia.
Australian Nuclear Science and Technology Organisation (ANSTO), Sydney, NSW, 2234, Australia.
Center for Free-Electron Laser Science CFEL, Deutsches Elektronen-Synchrotron DESY, Notkestr 85, 22607, Hamburg, Germany.
Deutsches Elektronen-Synchrotron DESY, Notkestr 85, 22607, Hamburg, Germany.
The Hamburg Centre for Ultrafast Imaging, Luruper Chaussee 149, Hamburg, 22761, Germany.
Institute of Molecular Biology, SAS, Dubravska cesta 21, 845 51, Bratislava, Slovakia.
Lawrence Livermore National Laboratory, 7000 East Avenue, Livermore, CA, 94550, USA.
Dept. de Ingeniería Aeroespacial y Mecánica de Fluidos, ETSI, Universidad de Sevilla, 41092, Sevilla, Spain.
Department of Mechanical and Aerospace Engineering, Princeton University, Princeton, NJ, 08544, USA.
Max-Planck Institute for the Structure and Dynamics of Matter, Luruper Chaussee 175, 22761, Hamburg, Germany.
University of Southampton, Southampton, SO17 1BJ, UK.
Institute of Biomaterials and Biomolecular Systems, University of Stuttgart, Am Pfaffenwaldring 57, 70569, Stuttgart, Germany.
School of Chemistry and Molecular Biosciences, Institute for Molecular Bioscience and Australian Infectious Diseases Research Centre, University of Queensland, Brisbane, QLD, 4072, Australia.
Department of Physics, Universität Hamburg, Luruper Chaussee 149, 22761, Hamburg, Germany.
School of Molecular Science, Arizona State University, Tempe, AZ, 85281, USA.
Institute of Experimental Physics, TU Bergakademie Freiberg, Leipziger, Str. 23, 09599, Freiberg, Germany.
ITMO University, Kronverksky pr. 49, St. Petersburg, 197101, Russia.
Hauptman-Woodward Medical Research Institute, 700 Ellicott St., Buffalo, NY, 14203, USA.
Department of Physics, University of Melbourne, Parkville, VIC, 3010, Australia.
Biomedical and X-ray Physics, Department of Applied Physics, AlbaNova University Center, KTH Royal Institute of Technology, SE-106 91, Stockholm, Sweden.
Department of Chemistry, State University of New York at Buffalo, 760 Natural Sciences Complex, Buffalo, NY, 14260, USA.
Institute for Glycomics, Griffith University, Southport, QLD, 4222, Australia.
Department of Quantum Science and Technology, Research School of Physics, Australian National University, Canberra, ACT, 2601, Australia.

The European X-ray Free Electron Laser (XFEL) and Linac Coherent Light Source (LCLS) II are extremely intense sources of X-rays capable of generating Serial Femtosecond Crystallography (SFX) data at megahertz (MHz) repetition rates. Previous work has shown that it is possible to use consecutive X-ray pulses to collect diffraction patterns from individual crystals. Here, we exploit the MHz pulse structure of the European XFEL to obtain two complete datasets from the same lysozyme crystal, first hit and the second hit, before it exits the beam. The two datasets, separated by <1 µs, yield up to 2.1 Å resolution structures. Comparisons between the two structures reveal no indications of radiation damage or significant changes within the active site, consistent with the calculated dose estimates. This demonstrates MHz SFX can be used as a tool for tracking sub-microsecond structural changes in individual single crystals, a technique we refer to as multi-hit SFX.

中文翻译：

兆赫脉冲序列可在 X 射线自由电子激光器上进行多点连续飞秒晶体学实验

欧洲 X 射线自由电子激光器 (XFEL) 和直线加速器相干光源 (LCLS) II 是极其强烈的 X 射线源，能够以兆赫兹 (MHz) 的重复率生成串行飞秒晶体学 (SFX) 数据。以前的工作表明，可以使用连续的 X 射线脉冲来收集单个晶体的衍射图案。在这里，我们利用欧洲 XFEL 的 MHz 脉冲结构从同一溶菌酶晶体获得两个完整的数据集，第一次命中和第二次命中，然后才退出光束。这两个数据集相隔 <1 µs，产生高达 2.1 Å 的分辨率结构。两个结构之间的比较显示没有辐射损伤的迹象或活性部位内的显着变化，与计算的剂量估计一致。

更新日期：2022-08-11

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