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IUCrJ
Scopus
ISSN 2052-2525 · International Union of Crystallography · 1,161 articles in the index
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Journal Article
Round robin on structure analysis from 3D electron diffraction data
3D electron diffraction (3D ED) has undergone impressive development in the last decade. However, its accuracy and reproducibility have never been tested, up to now, in different laboratories on the same batch of samples. This paper reports a round robin on three test structures, two inorganic and…
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Journal Article
Stereochemical aspects of the nucleophilic attack in different classes of l-asparaginases
L-Asparaginases hydrolyze L-asparagine to L-aspartate with the release of ammonia. Currently, three completely unrelated structural classes of L-asparaginases are known, further subdivided into five types. In each class, the hydrolysis reaction is thought to proceed via a nucleophilic attack of an…
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Journal Article
Modelling of radiation damage and beam-induced heating of room-temperature samples at extremely high flux MX beamlines
The upgrade of the third-generation synchrotrons to diffraction-limited storage rings will enable a gain of up to two orders of magnitude in brilliance and further enable the creation of multiple macromolecular crystallography (MX) beamlines capable of delivering fluxes in excess of 1 × 1015…
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Journal Article
Catching new modulated high-pressure phases of δ-chlorpropamide: when the experimental setup matters
The antidiabetic drug chlorpropamide [1-(4-chlorophenyl)sulfonyl-3-propylurea, CPA] has one of the highest numbers of reported polymorphs, making it an excellent model system for studying structural responses to pressure or temperature. The densest polymorph, δ-CPA, was probed by single-crystal…
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Journal Article
Enzyme therapy in a structural light
The paper by Gilski et al. in this issue [IUCrJ (2026), 13, 132–145] focuses on the stereochemical analysis of the catalytic mechanism of asparaginases with the aim of resolving key ambiguities in the mechanism. These enzymes have found truly remarkable therapeutic success in the treatment of…
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Journal Article
Automated microbatch-under-oil phase diagrams to rationalize serial crystallography sample preparation
Serial crystallography relies on the reproducible production of high-density suspensions of microcrystals, yet sample optimization remains a resource-intensive bottleneck. While phase diagrams provide a theoretical framework for controlling crystal size and number, experimental mapping is…
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Journal Article
3D ED: Accessible, robust and accurate
Now a common technique in crystallography, three-dimensional electron diffraction (3D ED) is on track to bridge the gap with X-ray diffraction in terms of structural accuracy.
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Journal Article
Kinetic effects yield different results on the timescales of laboratory and synchrotron high-pressure experiments
Kinetic effects can be a critical factor in the study of high-pressure phase transitions. X-ray diffraction experiments on the timescales of the laboratory and the synchrotron can provide complementary results on such transformations.
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Journal Article
Application of differential scanning fluorimetry to X-ray protein crystallography
X-ray crystallography remains a powerful technique for determining high-resolution protein structures; however, obtaining high-quality crystals is a significant bottleneck. This study presents a detailed experimental workflow that employs differential scanning fluorimetry (DSF) to optimize protein…
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Journal Article
Simple and robust aqueous sheet jets in vacuum
Free-standing thin liquid films offer a convenient way to probe matter in solution without a substrate, where a small sample thickness is required. The production of thin films in a vacuum environment is required for probes that cannot penetrate through a surrounding gas or in cases where the gas…
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Journal Article
Quantifying optical scattering losses in pump–probe serial femtosecond crystallography experiments
Ultrafast pump–probe serial femtosecond crystallography (SFX) experiments are typically performed with extremely high excitation laser fluence to maximize the occupancy of the light-induced state. This has been justified by assuming that a dominant fraction (up to 99%) of the pump laser light is…
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Journal Article
Droplet-on-demand tape drive and X-ray emission spectroscopy prototypes for time-resolved serial crystallography on VMXi at Diamond Light Source
Time-resolved X-ray crystallography is experiencing a resurgence, in part because of serial methods that readily allow scientists to create stop-motion movies of the macromolecular functions of photoactivation, enzyme-catalysed reactions and ligand-induced conformational changes triggering further…
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Journal Article
Post-acquisition super resolution for cryo-electron microscopy
Recently, reports have demonstrated achieving resolutions beyond the physical Nyquist limit using super resolution acquisition. Here, we demonstrate exceeding this limitation by pre-processing the raw micrograph movies from counting mode data that have already reached the physical Nyquist…
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Journal Article
Interpreting wide-angle X-ray scattering data using DNA duplexes as model systems
Small-angle X-ray scattering (SAXS) provides important information about global biomolecular solution structures yet is resolution limited. Extension to higher scattering angles through wide-angle X-ray scattering (WAXS) extends the resolution of solution measurements to single ångströms; however…
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Journal Article
CryoEM in the fast lane of structural biology
Single-particle cryoEM has made visualization of biological molecules and their complexes at high resolution possible without the need for crystallization. The last decade has seen a rapid growth in the number of structures determined by cryoEM; for membrane proteins, the total number of cryoEM…
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Journal Article
Magnetic order in Tsai-type icosahedral quasicrystals and periodic approximants
Quasicrystals (QCs), a class of aperiodic crystals with long-range order and non-crystallographic rotational symmetry, provide a unique platform for exploring emergent magnetism beyond conventional periodic solids. Although theoretical studies have long suggested that magnetic order is compatible…
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Journal Article
Crystal clear. Engineering complexity
The field of structural chemistry has been significantly reshaped by the development of crystal engineering, a subject focused on the strategic design of molecular solids with specific properties. Central to this advancement is the concept of the supramolecular synthon, the core structural module…
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Journal Article
Considerations for FAIR data catalogs from DAPHNE4NFDI
Large-scale photon and neutron (PaN) experiments generate vast amounts of valuable data, yet implementation of the FAIR principles (findable, accessible, interoperable and reusable) remains incomplete. Metadata catalogs are a key tool for addressing this challenge. They do not store data itself but…
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Journal Article
A discussion of cryo-EM terminology as the outreach and number of PDB entries expand
Cryo electron microscopy (cryo-EM) has made great advances in the last decade, progressively increasing its impact in structural biology as a key method to address molecular structures and mechanisms of various macromolecular complexes. Single-particle cryo-EM will soon equal the number of yearly…
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Journal Article
The use of machine learning interatomic potentials for the verification of experimental molecular crystal structures
A correctly solved crystal structure should agree with the experimental data, and its geometry should correspond to a local minimum on the potential energy surface (PES). The idea of verifying crystal structure solutions by comparing them with their geometry-optimized versions was introduced 15…
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