issue contents

ISSN: 2052-2525

September 2020 issue

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editorial


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This editorial gives a brief discussion of the current status and role of computational modelling as a technique in structural science.

scientific commentaries


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Electron-event representation saves the spatial and temporal coordinates of every electron with ultimate accuracy. Through maximum signal extraction, it will improve the performance of electron cryo-microscopy.


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Maynard-Casely and co-workers [IUCrJ (2020). 7, 844–851.] investigate two of Pluto's most abundant minerals with neutron diffraction. The new results will be key to understanding the geology of our distant neighbour and represent a significant advance in the emerging field of small-molecule geology.

research papers


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A large portion of the research community concerned with high data-rate macromolecular crystallography has agreed to an updated specification of data and metadata for diffraction images to be produced at light sources to facilitate the processing of data sets and to enable data archiving according to FAIR principles. Here, the resulting standard is presented.

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In this article, move contrast X-ray imaging (MCXI) based on high-brightness synchrotron radiation is developed. Experiments with live rodents demonstrate the practicability of the MCXI method for sensitive and intact imaging of microvessels in vivo.

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Polarized neutron diffraction on the flipping-ratio technique has been used to determine the spin-density map for the multiferroic compound [NH2(CH3)2][FeIIIFeII(HCOO)6]. The proposed models give an alternative explanation for the origin of the multiferroic behaviour of this compound.

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High-resolution crystal structures of the ADP-ribose phosphatase domain (ADRP; also known as the macrodomain) from SARS-CoV-2 with multiple ligands illustrate how the protein undergoes conformational changes to adapt to the ligand in the manner observed for homologues from other viruses.

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Irradiation of proteins with intense X-ray radiation generates specific structural and chemical alterations, such as metal-ion reduction, reduction of disulfide bonds and decarboxylation reactions. An analysis of a set of disulfide bonds in known structures suggests that the most susceptible disulfide bonds feature a carbonyl O atom positioned along the extension of the S—S bond vector, forming a stabilizing S⋯O interaction, which upon irradiation leads to polarization of the disulfide bond and its eventual reduction.

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The atomic resolution structure of a potassium-selective ion channel reveals a hydrophobic gate that regulates ion permeation.

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In an effort to better understand Plutonian glaciology, the thermal expansion of solid methane and nitrogen have been determined using neutron powder diffraction. Additional results include a resolution of the long-standing dispute over the α-nitrogen crystal structure, and observations of β-nitrogen texture change with temperature.

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Cryo-EM reconstruction of the native Torpedo membrane reveals that cholesterol segregates preferentially around nicotinic acetyl­choline receptors, interacting robustly with specific transmembrane sites and creating a network of bridging microdomains. The microdomains may promote cooperativity between neighbouring receptors, leading to an enhanced postsynaptic response.


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A supervised machine learning approach is applied to integrate molecular dynamics simulations with solution X-ray scattering of double-stranded ribonucleic acid (dsRNA) structures with a focus on extracting critical structural information hidden in the wide-angle regime.

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This paper describes a method for determining an atomic model of a protein complex using moderate-resolution cryoEM data and distance predictions from deep learning.

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Neutron-scattering data are passed into a phase-recovered computed-tomography algorithm, producing real-space reconstructions of periodic samples. The spatial resolution of the reconstructions is much smaller than what is achievable using other forms of neutron computed tomography.

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An effective and simple-to-implement approach for anaerobic room-temperature data collection is described and demonstrated by application to dioxygen utilizing enzymes.

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Using temperature-dependent Raman scattering, it is demonstrated for the first time that charge density waves can exist in exfoliated monolayer 2H-TaS2 with a phase transition temperature much higher than that in the bulk.

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The aspherical models (MM, TAAM, HAR) give far more accurate and precise single-crystal X-ray results than IAM, sometimes identical to results from neutron diffraction and at low resolution. Hence, aspherical approaches open new routes for improving all of the existing structural information collected over the last century.

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Two crystal structures of the histidine-containing phospho­transfer protein (HptB) and the receiver domain of the hybrid sensor histidine kinase PA1611 (PA1611REC) in the two-component regulatory system of Pseudomonas aeruginosa have been determined. With the modeled structure of the PA1611REC/HptB complex, the interactions and phospho­ryl group transfer between HptB and PA1611REC are elucidated.
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