On the feasibility of nanocrystal imaging using intense and ultrashort x-ray pulses

Caleman Carl Caleman, Gösta Huldt, Filipe R.N.C. Maia, Carlos Ortiz, Fritz G. Parak, Janos Hajdu, David Van Der Spoel, Henry N. Chapman, Nicuşor Timneanu

Research output: Contribution to journalArticlepeer-review

61 Scopus citations

Abstract

Structural studies of biological macromolecules are severely limited by radiation damage. Traditional crystallography curbs the effects of damage by spreading damage over many copies of the molecule of interest in the crystal. X-ray lasers offer an additional opportunity for limiting damage by out-running damage processes with ultrashort and very intense X-ray pulses. Such pulses may allow the imaging of single molecules, clusters, or nanoparticles. Coherent flash imaging will also open up new avenues for structural studies on nanoand microcrystalline substances. This paper addresses the theoretical potentials and limitations of nanocrystallography with extremely intense coherent X-ray pulses. We use urea nanocrystals as a model for generic biological substances and simulate the primary and secondary ionization dynamics in the crystalline sample. The results establish conditions for ultrafast single-shot nanocrystallography diffraction experiments as a function of X-ray fluence, pulse duration, and the size of nanocrystals. Nanocrystallography using ultrafast X-ray pulses has the potential to open up a new route in protein crystallography to solve atomic structures of many systems that remain inaccessible using conventional X-ray sources.

Original languageEnglish
Pages (from-to)139-146
Number of pages8
JournalACS Nano
Volume5
Issue number1
DOIs
StatePublished - 25 Jan 2011

Keywords

  • Coherent diffraction imaging
  • Molecular dynamics
  • Nanocrystallography
  • Radiation damage
  • X-ray free electron laser

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