Emerging opportunities in structural biology with X-ray free-electron lasers

Schlichting, Ilme; Miao, Jianwei

doi:10.1016/j.sbi.2012.07.015

Cited by 122 publications

(88 citation statements)

References 91 publications

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“…xatom augmented with Compton scattering enables us to investigate elastic and inelastic scattering dynamics on the same footing, including severe radiation damage when the sample is exposed to intense XFEL pulses. Our present results can be utilized for interpreting single-particle molecular imaging experiment [75] and for diagnosing warm dense matter generated by XFEL [76]. …”

Section: Resultsmentioning

confidence: 86%

Compton spectra of atoms at high x-ray intensity

Son

Geffert

Santra

2017

J. Phys. B: At. Mol. Opt. Phys.

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Abstract. Compton scattering is the nonresonant inelastic scattering of an xray photon by an electron and has been used to probe the electron momentum distribution in gas-phase and condensed-matter samples. In the low x-ray intensity regime, Compton scattering from atoms dominantly comes from bound electrons in neutral atoms, neglecting contributions from bound electrons in ions and free (ionized) electrons. In contrast, in the high x-ray intensity regime, the sample experiences severe ionization via x-ray multiphoton multiple ionization dynamics. Thus, it becomes necessary to take into account all the contributions to the Compton scattering signal when atoms are exposed to high-intensity x-ray pulses provided by x-ray free-electron lasers (XFELs). In this paper, we investigate the Compton spectra of atoms at high xray intensity, using an extension of the integrated x-ray atomic physics toolkit, xatom.As the x-ray fluence increases, there is a significant contribution from ionized electrons to the Compton spectra, which gives rise to strong deviations from the Compton spectra of neutral atoms. The present study provides not only understanding of the fundamental XFEL-matter interaction but also crucial information for single-particle imaging experiments, where Compton scattering is no longer negligible.

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Section: Resultsmentioning

confidence: 86%

Compton spectra of atoms at high x-ray intensity

Son

Geffert

Santra

2017

J. Phys. B: At. Mol. Opt. Phys.

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“…Optimistic predictions are that if the potential of free-electron lasers (FELs) for crystallography is realised then only nanocrystals will be needed (Schlichting & Miao, 2012;Yefanov & Vartanyants, 2013). This may, in the end, create a curious problem that we have previously not encountered: how does one avoid large crystals and grow nanocrystals of the appropriate size.…”

Section: The Future Of Protein Crystal Growthmentioning

confidence: 99%

Introduction to protein crystallization

McPherson

Gavira

2013

Acta Crystallogr F Struct Biol Commun

368

323

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Protein crystallization was discovered by chance about 150 years ago and was developed in the late 19th century as a powerful purification tool and as a demonstration of chemical purity. The crystallization of proteins, nucleic acids and large biological complexes, such as viruses, depends on the creation of a solution that is supersaturated in the macromolecule but exhibits conditions that do not significantly perturb its natural state. Supersaturation is produced through the addition of mild precipitating agents such as neutral salts or polymers, and by the manipulation of various parameters that include temperature, ionic strength and pH. Also important in the crystallization process are factors that can affect the structural state of the macromolecule, such as metal ions, inhibitors, cofactors or other conventional small molecules. A variety of approaches have been developed that combine the spectrum of factors that effect and promote crystallization, and among the most widely used are vapor diffusion, dialysis, batch and liquid-liquid diffusion. Successes in macromolecular crystallization have multiplied rapidly in recent years owing to the advent of practical, easy-to-use screening kits and the application of laboratory robotics. A brief review will be given here of the most popular methods, some guiding principles and an overview of current technologies.

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“…Samples for these studies range from isolated atoms and small molecules to nanoparticles and solid targets [1,2]. As complex as the response of an extended system to the ultraintense femtosecond x-ray pulses may be, the starting point is always a description on a microscopic, atomistic level, thus emphasizing the need for a clear picture of multiphoton ionization of individual atoms.…”

Section: Introductionmentioning

confidence: 99%

Resonance-enhanced multiple ionization of krypton at an x-ray free-electron laser

et al. 2013

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The sequential inner-shell multiple ionization of krypton was investigated at the Linac Coherent Light Source using ion time-of-flight spectroscopy at photon energies above (2 keV) and below (1.5 keV) the L edge with two x-ray pulse lengths (5 and 80 fs, nominally) and various pulse energies. At 2.5 mJ pulse energy, charge states up to Kr 17+ were recorded for M-shell ionization and charge states up to Kr 21+ for L-shell ionization. Comparing the experimental charge state distribution to Monte Carlo rate-equation calculations, we find a strong enhancement of higher charge states at 2 keV photon energy as compared to the theoretical predictions. This enhancement is explained with a resonant ionization pathway where multiple excitations into outer valence and Rydberg orbitals are followed by autoionization. These resonant pathways play an important role for the photoionization of ions with charge higher than Kr 12+ , for which direct one-photon L-shell photoionization is energetically impossible at 2 keV photon energy. Only a small pulse-length dependence of the charge state yield is observed at an x-ray pulse energy of 0.4 mJ.

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Emerging opportunities in structural biology with X-ray free-electron lasers

Cited by 122 publications

References 91 publications

Compton spectra of atoms at high x-ray intensity

Compton spectra of atoms at high x-ray intensity

Introduction to protein crystallization

Resonance-enhanced multiple ionization of krypton at an x-ray free-electron laser

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