Ultrafast, high-intensity X-ray free-electron lasers can perform diffraction imaging of single protein molecules. Various algorithms have been developed to determine the orientation of each single-particle diffraction pattern and reconstruct the 3D diffraction intensity. Most of these algorithms rely on the premise that all diffraction patterns originate from identical protein molecules. However, in actual experiments, diffraction patterns from multiple different molecules may be collected simultaneously. Here, we propose a predicted model-aided one-step classification–multireconstruction algorithm that can handle mixed diffraction patterns from various molecules. The algorithm uses predicted structures of different protein molecules as templates to classify diffraction patterns based on correlation coefficients and determines orientations using a correlation maximization method. Tests on simulated data demonstrated high accuracy and efficiency in classification and reconstruction.

SnGe4N4O4 was synthesized at high pressure (16 and 20 GPa) and high temperature (1200 and 1500°C) in a large-volume press. Powder X-ray diffraction experiments using synchrotron radiation indicate that the derived samples are mixtures of known and unknown phases. However, the powder X-ray diffraction patterns are not sufficient for structural characterization. Transmission electron microscopy studies reveal crystals of several hundreds of nanometres in size with different chemical composition. Among them, crystals of a previously unknown phase with stoichiometry SnGe4N4O4 were detected and investigated using automated diffraction tomography (ADT), a three-dimensional electron diffraction method. Via ADT, the crystal structure could be determined from single nanocrystals in space group P63mc, exhibiting a nolanite-type structure. This was confirmed by density functional theory calculations and atomic resolution scanning transmission electron microscopy images. In one of the syntheses runs a rhombohedral 6R polytype of SnGe4N4O4 could be found together with the nolanite-type SnGe4N4O4. The structure of this polymorph was solved as well using ADT.

A hard X-ray single-shot spectrometer comprising thin, bent Si crystals has been developed for the Pohang Accelerator Laboratory X-ray Free-Electron Laser (XFEL), for detailed analysis of ultrafast 4.5–17 keV XFEL pulses with a high spectral resolution. This instrument facilitates shot-to-shot spectral structure monitoring and optimization of the operating conditions of the XFEL owing to its ability to provide comprehensive data on the spectral properties and fluctuations of self-amplified spontaneous emission, monochromatic and seeded XFEL modes.

A slit-less wavelength-dispersive spectrometer design using a single-bounce monocapillary that aligns the sample on the Rowland circle, enhancing photon throughput and maintaining resolution. The compact design supports flexibility and reconfiguration in facilities without complex beamline infrastructure, significantly improving detection efficiency.

In crystallographic texture analysis, ensuring that sample directions are preserved from experiment to the resulting orientation distribution is crucial to obtain physical meaning from diffraction data. This work details a procedure to ensure instrument and sample coordinates are consistent when analyzing diffraction data with a Rietveld refinement using the texture analysis software MAUD. A quartz crystal is measured on the HIPPO diffractometer at Los Alamos National Laboratory for this purpose. The methods described here can be applied to any diffraction instrument measuring orientation distributions in polycrystalline materials.

Fluctuation X-ray scattering (FXS) offers a complementary approach for nano- and bioparticle imaging with an X-ray free-electron laser (XFEL), by extracting structural information from correlations in scattered XFEL pulses. Here a workflow is presented for single-particle structure determination using FXS. The workflow includes procedures for extracting the rotational invariants from FXS patterns, performing structure reconstructions via iterative phasing of the invariants, and aligning and averaging multiple reconstructions. The reconstruction pipeline is implemented in the open-source software xFrame and its functionality is demonstrated on several simulated structures.

Coherent diffractive imaging with X-ray free-electron lasers could enable structural studies of macromolecules at room temperature. This type of experiment could provide a means to study structural dynamics on the femtosecond timescale. However, the diffraction from a single protein is weak compared with the incoherent scattering from background sources, which negatively affects the reconstruction analysis. This work evaluates the effects of the presence of background on the analysis pipeline. Background measurements from the European X-ray Free-Electron Laser were combined with simulated diffraction patterns and treated by a standard reconstruction procedure, including orientation recovery with the expand, maximize and compress algorithm and 3D phase retrieval. Background scattering did have an adverse effect on the estimated resolution of the reconstructed density maps. Still, the reconstructions generally worked when the signal-to-background ratio was 0.6 or better, in the momentum transfer shell of the highest reconstructed resolution. The results also suggest that the signal-to-background requirement increases at higher resolution. This study gives an indication of what is possible at current setups at X-ray free-electron lasers with regards to expected background strength and establishes a target for experimental optimization of the background.

High-pressure crystallographic data can be measured using a diamond anvil cell (DAC), which allows the sample to be viewed only along a cell vector which runs perpendicular to the diamond anvils. Although centring a sample perpendicular to this direction is straightforward, methods for centring along this direction often rely on sample focusing, measurements of the direct beam or short data collections followed by refinement of the crystal offsets. These methods may be inaccurate, difficult to apply or slow. Described here is a method based on precise measurement of the offset in this direction using a confocal optical device, whereby the cell centre is located at the mid-point of two measurements of the distance between a light source and the external faces of the diamond anvils viewed along the forward and reverse directions of the cell vector. It is shown that the method enables a DAC to be centred to within a few micrometres reproducibly and quickly.

No single approach -- technical, legal, economic, or educational -- will be sufficient to protect children from online pornography.

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Human embryos whose genomes have been edited should not be used to create a pregnancy until it is established that precise genomic changes can be made reliably without introducing undesired changes — a criterion that has not yet been met by any genome editing technology, says a new report by an international commission of the U.S. National Academy of Medicine, U.S. National Academy of Sciences, and the U.K.’s Royal Society.

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Wonder Monday has reimagined cheesecake with just 2g sugar, 3g net carbs, 10g clean protein, and nothing artificial. 

The 3.25-ounce Funfetti Cheesecake Slice comes 24 per case, with a shelf life of 365 days frozen and five days refrigerated.

Wild About Bread Home Baked Bread Made Simple is now even more easy and fun with the launch of new Single Pack Flavors available at Kroger stores in Dallas/Fort Worth Metroplex in Texas. 

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Some renewable energy heat sources require large thermal storage tanks. Examples include systems’ biomass boilers and solar thermal collectors.

Packaging solution automatically shortens cartons to match their highest point of filling and then glues a lid securely in place, reducing material usage and costs.

G6 will be on display at a global marketing roadshow at both the National Safety Council (NSC) Safety Congress & Expo in New Orleans from October 23-35, and A+A in Dusseldorf, Germany from October 24-27.

The Busker Irish Whiskey unveiled its new premium bottle designs for its Single Collection: Single Malt, Single Grain, and Single Pot Still. These new designs now are available and highlight the quality of The Busker's highly-awarded whiskey single expressions, the company says. 

$400,000 settlement is more than 4X the initial insurance company offer

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The comprehensive new review offers an honest look at the top 9 dating sites for singles over 50 in the UK.

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Imagine Motorhead Meets the Ramones & You have the original "They Call Me Energy" while the whimsical original "A Night at The Space Opera" sounds a bit like Pink Floyd with Syd Barrett meets the early Who. Now available at Amazon & other fine sites

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As a proof of concept, a recurrent neural network (RNN) model was developed using electronic medical record (EMR) data capable of continuously assessing a child's risk of mortality throughout an ICU stay as a proxy measure of illness severity.