issue contents

ISSN: 2052-2525

January 2019 issue

Early view articles

Journal cover

research papers

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A Bayesian approach to estimate the trajectories of particle motion in electron cryo-microscopy single-particle analysis is presented.

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The interpretation of cryo-EM density by atomic models remains a daunting task owing to the identification of appropriate threshold levels at low signal-to-noise ratios in high-resolution shells and weak structural features. It is shown that transforming cryo-EM densities to confidence maps followed by false discovery rate-based thresholding provides a robust way to interpret cryo-EM structures.

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Low-temperature X-ray and neutron diffraction experiments are used to characterize the electron-density distribution and intermolecular interactions in the insoluble carbonate salt of a 2,6-pyridine-bis(iminoguanidine), a potential CO2 sequestering agent. The importance of the hydrogen-bonding ability of the cation to the anion–water structure is discussed.

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The synthesis and structure refinement of a dense zeolite with a one-dimensional channel system is reported.

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SPIND is an auto-indexing algorithm developed for sparse-pattern diffraction data. It is generally applicable to multiple crystallographic data types including serial crystallographic data collected from X-ray free-electron lasers (XFEL), synchrotron light sources or transmission electron diffraction data collected on a transmission electron microscope (TEM), and can also be extended to ultrafast electron diffraction data. The algorithm and comparative studies on experimental serial femtosecond protein crystallography data sets demonstrate its ability to maximize data efficiency by making use of sparse patterns that are discarded by other indexing programs.

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The effect of framework (pore) disorder on gas sorption of azole-based isoreticular Cu(II) MOFs with rtl (rutile) topology and characteristic 1D tubular pore channels is investigated for the first time.
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