Methods development for diffraction and spectroscopy studies of metalloenzymes at X-ray free-electron lasers

X-ray free-electron lasers (XFELs) open up new possibilities for X-ray crystallographic and spectroscopic studies of radiation-sensitive biological samples under close to physiological conditions. To facilitate these new X-ray sources, tailored experimental methods and data-processing protocols have to be developed. The highly radiation-sensitive photosystem II (PSII) protein complex is a prime target for XFEL experiments aiming to study the mechanism of light-induced water oxidation taking place at a Mn cluster in this complex. We developed a set of tools for the study of PSII at XFELs, including a new liquid jet based on electrofocusing, an energy dispersive von Hamos X-ray emission spectrometer for the hard X-ray range and a high-throughput soft X-ray spectrometer based on a reflection zone plate. While our immediate focus is on PSII, the methods we describe here are applicable to a wide range of metalloenzymes. These experimental developments were complemented by a new software suite, cctbx.xfel . This software suite allows for near-real-time monitoring of the experimental parameters and detector signals and the detailed analysis of the diffraction and spectroscopy data collected by us at the Linac Coherent Light Source, taking into account the specific characteristics of data measured at an XFEL.

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X-ray free-electron laser wavefront sensing using the fractional Talbot effect

Journal of Synchrotron Radiation ◽

10.1107/s1600577519017107 ◽

2020 ◽

Vol 27 (2) ◽

pp. 254-261 ◽

Cited By ~ 1

Author(s):

Yanwei Liu ◽

Matthew Seaberg ◽

Yiping Feng ◽

Kenan Li ◽

Yuantao Ding ◽

...

Keyword(s):

Free Electron ◽

Free Electron Laser ◽

Average Power ◽

Wavefront Sensor ◽

Wavefront Sensing ◽

Single Shot ◽

Free Electron Lasers ◽

X Ray ◽

Wide Range ◽

Linac Coherent Light Source

Wavefront sensing at X-ray free-electron lasers is important for quantitatively understanding the fundamental properties of the laser, for aligning X-ray instruments and for conducting scientific experimental analysis. A fractional Talbot wavefront sensor has been developed. This wavefront sensor enables measurements over a wide range of energies, as is common on X-ray instruments, with simplified mechanical requirements and is compatible with the high average power pulses expected in upcoming X-ray free-electron laser upgrades. Single-shot measurements were performed at 500 eV, 1000 eV and 1500 eV at the Linac Coherent Light Source. These measurements were applied to study both mirror alignment and the effects of undulator tapering schemes on source properties. The beamline focal plane position was tracked to an uncertainty of 0.12 mm, and the source location for various undulator tapering schemes to an uncertainty of 1 m, demonstrating excellent sensitivity. These findings pave the way to use the fractional Talbot wavefront sensor as a routine, robust and sensitive tool at X-ray free-electron lasers as well as other high-brightness X-ray sources.

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Detector program for the LCLS complex

Acta Crystallographica Section A Foundations and Advances ◽

10.1107/s2053273314093188 ◽

2014 ◽

Vol 70 (a1) ◽

pp. C681-C681

Author(s):

Chris Kenney ◽

Gabriel Blaj ◽

Pietro Caragiulo ◽

Gabriella Carini ◽

Angelo Dragone ◽

...

Keyword(s):

Free Electron ◽

Free Electron Lasers ◽

Coherent Light ◽

New Paradigm ◽

X Ray ◽

The Status ◽

Linac Coherent Light Source ◽

Coherent Light Source ◽

Science Part ◽

Future Plans

Over five years of operation the Linac Coherent Light Source has helped established free-electron lasers as a radically new paradigm for x-ray-based science. Part of this has been the demonstration of novel experimental techniques and the qualification of established methods in the LCLS environment. To take full advantage of this machine, a complimentary suite of detectors must be made available to scientists. Progress towards this goal will be described along with experience gained from operating within the LCLS environment. The status of currently installed detectors as well as future plans will be presented.

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Recent developments in CrystFEL

Journal of Applied Crystallography ◽

10.1107/s1600576716004751 ◽

2016 ◽

Vol 49 (2) ◽

pp. 680-689 ◽

Cited By ~ 133

Author(s):

Thomas A. White ◽

Valerio Mariani ◽

Wolfgang Brehm ◽

Oleksandr Yefanov ◽

Anton Barty ◽

...

Keyword(s):

Free Electron ◽

Free Electron Lasers ◽

Software Suite ◽

X Ray ◽

Processing Data ◽

Recent Developments ◽

Serial Crystallography

CrystFEL is a suite of programs for processing data from `serial crystallography' experiments, which are usually performed using X-ray free-electron lasers (FELs) but also increasingly with other X-ray sources. The CrystFEL software suite has been under development since 2009, just before the first hard FEL experiments were performed, and has been significantly updated and improved since then. This article describes the most important improvements which have been made to CrystFEL since the first release version. These changes include the addition of new programs to the suite, the ability to resolve `indexing ambiguities' and several ways to improve the quality of the integrated data by more accurately modelling the underlying diffraction physics.

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Capturing reaction intermediates of the water oxidation reaction in photosystem II at X-ray free-electron lasers

Acta Crystallographica Section A Foundations and Advances ◽

10.1107/s2053273319094178 ◽

2019 ◽

Vol 75 (a2) ◽

pp. e139-e139

Author(s):

Junko Yano

Keyword(s):

Photosystem Ii ◽

Free Electron ◽

Water Oxidation ◽

Oxidation Reaction ◽

Free Electron Lasers ◽

Reaction Intermediates ◽

X Ray

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Wavefront sensing at X-ray free-electron lasers

Journal of Synchrotron Radiation ◽

10.1107/s1600577519005721 ◽

2019 ◽

Vol 26 (4) ◽

pp. 1115-1126 ◽

Cited By ~ 10

Author(s):

Matthew Seaberg ◽

Ruxandra Cojocaru ◽

Sebastien Berujon ◽

Eric Ziegler ◽

Andreas Jaggi ◽

...

Keyword(s):

Free Electron ◽

Phase Plate ◽

Wavefront Sensing ◽

Single Shot ◽

Free Electron Lasers ◽

X Ray ◽

Single Beam ◽

Linac Coherent Light Source ◽

Automated Alignment ◽

Talbot Interferometry

Here a direct comparison is made between various X-ray wavefront sensing methods with application to optics alignment and focus characterization at X-ray free-electron lasers (XFELs). Focus optimization at XFEL beamlines presents unique challenges due to high peak powers as well as beam pointing instability, meaning that techniques capable of single-shot measurement and that probe the wavefront at an out-of-focus location are desirable. The techniques chosen for the comparison include single-phase-grating Talbot interferometry (shearing interferometry), dual-grating Talbot interferometry (moiré deflectometry) and speckle tracking. All three methods were implemented during a single beam time at the Linac Coherent Light Source, at the X-ray Pump Probe beamline, in order to make a direct comparison. Each method was used to characterize the wavefront resulting from a stack of beryllium compound refractive lenses followed by a corrective phase plate. In addition, difference wavefront measurements with and without the phase plate agreed with its design to within λ/20, which enabled a direct quantitative comparison between methods. Finally, a path toward automated alignment at XFEL beamlines using a wavefront sensor to close the loop is presented.

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X-ray Spectroscopies of High Energy Density Matter Created with X-ray Free Electron Lasers

Applied Sciences ◽

10.3390/app9224812 ◽

2019 ◽

Vol 9 (22) ◽

pp. 4812 ◽

Cited By ~ 1

Author(s):

Byoung Ick Cho

Keyword(s):

Energy Density ◽

Free Electron ◽

High Energy ◽

Spectroscopic Studies ◽

High Energy Density ◽

Future Research ◽

Spectroscopic Techniques ◽

Free Electron Lasers ◽

X Ray ◽

Fundamental Properties

The recent progress in the development of X-ray free electron lasers (XFELs) allows for the delivery of over 1011 high-energy photons to solid-density samples in a femtosecond time scale. The corresponding peak brightness of XFEL induces a nonlinear response of matter in a short-wavelength regime. The absorption of an XFEL pulse in a solid also results in the creation of high energy density (HED) matter. The electronic structure and related fundamental properties of such HED matter can be investigated with the control of XFEL and various X-ray spectroscopic techniques. These experimental data provide unique opportunities to benchmark theories and models for extreme conditions and to guide further advances. In this article, the current progress in spectroscopic studies on intense XFEL–matter interactions and HED matter are reviewed, and future research opportunities are discussed.

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