Sample damage by X-rays and other radiation limits the resolution of structural studies on non-repetitive and non-reproducible structures such as individual biomolecules or cells. Cooling can slow sample deterioration, but cannot eliminate damage-induced sample movement during the time needed for conventional measurements. Analyses of the dynamics of damage formation suggest that the conventional damage barrier (about 200 X-ray photons per A2 with X-rays of 12 keV energy or 1 A wavelength) may be extended at very high dose rates and very short exposure times. Here we have used computer simulations to investigate the structural information that can be recovered from the scattering of intense femtosecond X-ray pulses by single protein molecules and small assemblies. Estimations of radiation damage as a function of photon energy, pulse length, integrated pulse intensity and sample size show that experiments using very high X-ray dose rates and ultrashort exposures may provide useful structural information before radiation damage destroys the sample. We predict that such ultrashort, high-intensity X-ray pulses from free-electron lasers that are currently under development, in combination with container-free sample handling methods based on spraying techniques, will provide a new approach to structural determinations with X-rays.
Synchrotron radiation (SR) is having a very large impact on interdisciplinary science and has been tremendously successful with the arrival of third generation synchrotron x-ray sources. But the revolution in x-ray science is still gaining momentum. Even though new storage rings are currently under construction, even more advanced rings are under design (PETRA III and the ultra high energy x-ray source) and the uses of linacs (energy recovery linac, x-ray free electron laser) can take us further into the future, to provide the unique synchrotron light that is so highly prized for today's studies in science in such fields as materials science, physics, chemistry and biology, for example. All these machines are highly reliant upon the consequences of Einstein's special theory of relativity. The consequences of relativity account for the small opening angle of synchrotron radiation in the forward direction and the increasing mass an electron gains as it is accelerated to high energy. These are familiar results to every synchrotron scientist. In this paper we outline not only the origins of SR but discuss how Einstein's strong character and his intuition and excellence have not only marked the physics of the 20th century but provide the foundation for continuing accelerator developments into the 21st century.
We have carried out a ptychographic scanning coherent diffraction imaging experiment on a test object in order to characterize the hard x-ray nanobeam in a scanning x-ray microscope. In addition to a high resolution image of the test object, a detailed quantitative picture of the complex wave field in the nanofocus is obtained with high spatial resolution and dynamic range. Both are the result of high statistics due to the large number of diffraction patterns. The method yields a complete description of the focus, is robust against inaccuracies in sample positioning, and requires no particular shape or prior knowledge of the test object.
Angular x-ray cross-correlation analysis (XCCA) is an approach to study the structure of disordered systems using the results of coherent x-ray scattering experiments. Here, we present the results of simulations that validate our theoretical findings for XCCA obtained in a previous paper [M. Altarelli et al., Phys. Rev. B 82, 104207 (2010)]. We consider as a model two-dimensional (2D) disordered systems composed of non-interacting colloidal clusters with fivefold symmetry and with orientational and positional disorder. We simulate a coherent x-ray scattering in the far field from such disordered systems and perform the angular cross-correlation analysis of calculated diffraction data. The results of our simulations show the relation between the Fourier series representation of the cross-correlation functions (CCFs) and different types of correlations in disordered systems.The dependence of structural information extracted by XCCA on the density of disordered systems and the degree of orientational disorder of clusters is investigated. The statistical nature of the fluctuations of the CCFs in the model 'single-shot' experiments is demonstrated and the potential of extracting structural information from the analysis of CCFs averaged over a set of diffraction patterns is discussed. We also demonstrate the effect of partial coherence of x-rays on the results of XCCA.
At low emittance synchrotron sources it has become possible to perform structure determinations from the measurement of multiple microcrystals which were previously considered too small for diffraction experiments. Conventional mounting techniques do not fulfill the requirements of these new experiments. They significantly contribute to background scattering and it is difficult to locate the crystals, making them incompatible with automated serial crystallography. We have developed a micro-fabricated sample holder from single crystalline silicon with micropores, which carries up to thousands of crystals and significantly reduces the background scattering level. For loading, the suspended microcrystals are pipetted onto the chip and excess mother liquor is subsequently soaked off through the micropores. Crystals larger than the pore size are retained and arrange themselves according to the micropore pattern. Using our chip we were able to collect 1.5 Å high resolution diffraction data from protein microcrystals with sizes of 4 micrometers and smaller.
Measurements of the spatial and temporal coherence of single, femtosecond x-ray pulses generated by the first hard x-ray free-electron laser (FEL), the Linac Coherent Light Source (LCLS), are presented. Single shot measurements were performed at 780 eV x-ray photon energy using apertures containing double pinholes in "diffract and destroy" mode. We determined a coherence length of 17 µm in the vertical direction, which is approximately the size of the focused LCLS beam in the same direction. The analysis of the diffraction patterns produced by the pinholes with the largest separation yields an estimate of the temporal coherence time of 0.6 fs. We find that the total degree of transverse coherence is 56% and that the x-ray pulses are adequately described by two transverse coherent modes in each direction. This leads us to the conclusion that 78% of the total power is contained in the dominant mode.
Theoretical and experimental advances in determination of three-phase invariants by multiple-beam X-ray diffraction are reviewed. The fundamental physics and mathematical analyses are explained. Plane-wave dynamical theory for the interpretation of multiple-beam interference is summarized. New results of its applications to the solution of the enantiomorphism problem of light-atom structures and to the solution of the structure of macromolecules by means of measured phases in conjunction with statistical methods are reported. Practical aspects of applying the three-beam diffraction technique to proteins are emphasized.After obtaining his first degree in material sciences, Edgar Weckert received his doctorate in 1988 from the Faculty of Mathematics and Physics at the University of Erlangen, Germany. His thesis on three-beam X-ray diffraction using synchrotron radiation was the first application to the solution of the enantiomorphism problem of non-centrosymmetric low-Z structures. Since then, while a postdoctoral assistant at the University of Karlsruhe, he has been developing this technique both theoretically and experimentally and applying it to aperiodic structures and macromolecular crystals. His work on phasing macromolecular structures by means of physically estimated reflection phases in conjunction with maximum-entropy methods very recently won him the first Max yon Laue prize of the Deutsche Gesellschaft far Kristallographie awarded to young scientists. Kurt Hammer received his doctorate in 1971 and his habilitation in 1978 from the
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