IUCrJ

Article	Citations
Characterizing self-assembled structures made with magnetic Janus nanoparticles	63
Towards improved accuracy of Hirshfeld atom refinement with an alternative electron density partition	51
Advancing dynamic quantum crystallography: enhanced models for accurate structures and thermodynamic properties	42
Community recommendations on cryoEM data archiving and validation	39
Structural and biophysical aspects of L-asparaginases: a growing family with amazing diversity	36
Triosephosphate isomerase: the perfect enzyme, but how does it work?	33
Time scale of glycation in collagen of bovine pericardium-derived bio-tissues	32
Submission of structural biology data for review purposes	31
Tracing electron density changes in langbeinite under pressure	29
Water and 2,2,6,6-tetramethylpiperidine: an odd couple make a solid match	26
Fragmentation and transferability in Hirshfeld atom refinement	25
The spontaneous self-assembly of a molecular water pipe in 3D space	25
Spatiotemporal control of L-phenylalanine crystallization in microemulsion: the role of water in mediating molecular self-assembly	24
Maximizing completeness in single-crystal high-pressure diffraction experiments: phase transitions in 2°AP	22
Dynamic correlations and possible diffusion pathway in the superionic conductor Cu2−x Se	21
Enhancing hydrogen positions in X-ray structures of transition metal hydride complexes with dynamic quantum crystallography	20
Introducing two new Main Editors of IUCrJ	20
High-resolution single-particle cryo-EM of samples vitrified in boiling nitrogen	20
An advanced workflow for single-particle imaging with the limited data at an X-ray free-electron laser. Corrigendum	20
Emergence of liquid following laser melting of gold thin films	19
Angular X-ray cross-correlation analysis applied to the scattering data in 3D reciprocal space from a single crystal	19
Crystal structures of PigF, anO-methyltransferase involved in the prodigiosin synthetic pathway, reveal an induced-fit substrate-recognition mechanism	19
Slow protein dynamics probed by time-resolved oscillation crystallography at room temperature	18
C-SPAM: an open-source time-resolved specimen vitrification device with light-activated molecules	17
Quantum refinement in real and reciprocal space using the Phenix and ORCA software	17

Many locks to one key: N-acetylneuraminic acid binding to proteins	17
Serial small- and wide-angle X-ray scattering with laboratory sources	17
Scanning WAXS microscopy of regenerated cellulose fibers at mesoscopic resolution	16
In situ serial crystallography facilitates 96-well plate structural analysis at low symmetry	16
Nanostructure and dynamics of N-truncated copper amyloid-β peptides from advanced X-ray absorption fine structure	15
The structure of AcrIC9 revealing the putative inhibitory mechanism of AcrIC9 against the type IC CRISPR–Cas system	15
A phenomenological model of the X-ray pulse statistics of a high-repetition-rate X-ray free-electron laser	15
Understanding structural distortions in hybrid layered perovskites with the n = 1 Ruddlesden–Popper structure	15
A new approach for serial electron diffraction data collection	15
Predicting photoactivity in dithienylethene crystalline solids	14
Going beyond ensemble average angular cross-correlation analysis	14
Crystal structure prediction: achievements and opportunities	12
Real-space texture and pole-figure analysis using the 3D pair distribution function on a platinum thin film	12
Simulating diffraction photographs based on molecular dynamics trajectories of a protein crystal: a new option to examine structure-solving strategies in protein crystallography	12
The Haemophilus influenzae HipBA toxin–antitoxin system adopts an unusual three-component regulatory mechanism	12
Towards pump–probe single-crystal XFEL refinements for small-unit-cell systems	12
On the angular anisotropy of the randomly averaged magnetic neutron scattering cross section of nanoparticles	11
Toward a quantitative description of solvation structure: a framework for differential solution scattering measurements	11
Linking solid-state phenomena via energy differences in `archetype crystal structures'	11
New ligand-binding sites identified in the crystal structures of β-lactoglobulin complexes with desipramine	10
virusMED: your travel guide to the virus world	10
Structure of Aquifex aeolicus lumazine synthase by cryo-electron microscopy to 1.42 Å resolution	10
Structural and biochemical insights into PsEst3, a new GHSR-type esterase obtained from Paenibacillus sp. R4	10
Bridging length scales in hard materials with ultra-small angle X-ray scattering – a critical review	10
AI-enhanced X-ray diffraction analysis: towards real-time mineral phase identification and quantification	10
Fixed-target pump–probe SFX: eliminating the scourge of light contamination	10
Dynamical refinement with multipolar electron scattering factors	10
Using deep-learning predictions reveals a large number of register errors in PDB depositions	10
Binding structures of SERF1a with NT17-polyQ peptides of huntingtin exon 1 revealed by SEC-SWAXS, NMR and molecular simulation	10
Crystal structure of a bacterial photoactivated adenylate cyclase determined by serial femtosecond and serial synchrotron crystallography	10
Neutron structures of Leishmania mexicana triosephosphate isomerase in complex with reaction-intermediate mimics shed light on the proton-shuttling steps	9
CSD Communications of the Cambridge Structural Database	9
Unveiling the self-association and desolvation in crystal nucleation	9
Fixed-target serial femtosecond crystallography using in cellulo grown microcrystals	9
Molecular basis of dimerization of lytic transglycosylase revealed by the crystal structure of MltA from Acinetobacter baumannii	9
Waterless structures in the Protein Data Bank	9
Tuneable local order in thermoelectric crystals	9
Enhancing deep-learning training for phase identification in powder X-ray diffractograms	8
Accelerating the discovery of new materials with deep learning	8
Charge density studies of multicentre two-electron bonding of an anion radical at non-ambient temperature and pressure	8
Improved grain mapping by laboratory X-ray diffraction contrast tomography	8
Approximating deformation fields for the analysis of continuous heterogeneity of biological macromolecules by 3D Zernike polynomials	8
IUCrJ launches electron crystallography section	8
Structural insights into the substrate-binding proteins Mce1A and Mce4A from Mycobacterium tuberculosis	8
Symmetry of antiferroelectric crystals crystallized in polar point groups	8
How to get maximum structure information from anisotropic displacement parameters obtained by three-dimensional electron diffraction: an experimental study on metal–organic frameworks	7
Cocrystals of a coumarin derivative: an efficient approach towards anti-leishmanial cocrystals against MIL-resistant Leishmania tropica	7
Poetry in motion: catching molecules in action	7
Orthorhombic charge density wave on the tetragonal lattice of EuAl4	7
Fully automated multi-grid cryoEM screening using Smart Leginon	7

Roodmus: a toolkit for benchmarking heterogeneous electron cryo-microscopy reconstructions	7
Managing negative linear compressibility and thermal expansion through steric hindrance: a case study of 1,2-bis(4′-pyridyl)ethane cocrystals	7
Accurate crystal structure of ice VI from X-ray diffraction with Hirshfeld atom refinement	7
JINXED: just in time crystallization for easy structure determination of biological macromolecules	7
Hirshfeld atom refinement and dynamical refinement of hexagonal ice structure from electron diffraction data	7
Metal-free enantiomorphic perovskite [dabcoH2]2+[H3O]+Br− 3 and its one-dimensional polar polymorph	7
Crystal engineering in IUCrJ 2021: interactions, structures, properties	7
To bind, or not to bind, that is the question…	6
Rapid and efficient room-temperature serial synchrotron crystallography using the CFEL TapeDrive	6
Micro-structured polymer fixed targets for serial crystallography at synchrotrons and XFELs	6
The interoperability of crystallographic data and databases	6
Refining perovskite structures to pair distribution function data using collective Glazer modes as a basis	6
3D-printed sheet jet for stable megahertz liquid sample delivery at X-ray free-electron lasers	6
The crystal structure of the killer fibre erionite from Tuzköy (Cappadocia, Turkey)	6
Cryo-EM at ACA 2022	6
Structure determination using high-order spatial correlations in single-particle X-ray scattering	6
Observing femtosecond orbital dynamics in ultrafast Ge melting with time-resolved resonant X-ray scattering	6
Cryo-EM structure of a thermophilic encapsulin offers clues to its functions	5
75 years of IUCr Journals: 1948 to 2023, an Editor-in-Chief's perspective	5
Crystal structure of human peptidylarginine deiminase type VI (PAD6) provides insights into its inactivity	5
A solid solution to computational challenges presented by crystal structures exhibiting disorder	5
Locating hydrogen positions in the autunite mineral metatorbernite [Cu(UO2)2(PO4)2·8H2O]: a combined approach using neutron powder diffraction an	5
A modified phase-retrieval algorithm to facilitate automatic de novo macromolecular structure determination in single-wavelength anomalous diffraction	5
Facing the phase problem	5
3D electron diffraction goes multipolar	5
Mapping completeness	5
Exploring serial crystallography for drug discovery	5
CheckMyMetal (CMM): validating metal-binding sites in X-ray and cryo-EM data	5
A transferable quantum mechanical energy model for intermolecular interactions using a single empirical parameter	5
What is isostructurality? Questions on the definition	5
Cryo-TEM simulations of amorphous radiation-sensitive samples using multislice wave propagation	4
Orientational analysis of atomic pair correlations in nanocrystalline indium oxide thin films	4
Phase quantification using deep neural network processing of XRD patterns	4
Small but mighty: the power of microcrystals in structural biology	4
The importance of definitions in crystallography	4
Relating solvatochromism and solvatomorphism in organic dyes using high pressure	4
findMySequence: a neural-network-based approach for identification of unknown proteins in X-ray crystallography and cryo-EM	4
Michaelis-like complex of SARS-CoV-2 main protease visualized by room-temperature X-ray crystallography	4
Deciphering the driving forces in crystal packing by analysis of electrostatic energies and contact enrichment ratios	4
Code dependence of calculated crystalline electron densities. Possible lessons for quantum crystallography	4
Crystallographic phase identifier of a convolutional self-attention neural network (CPICANN) on powder diffraction patterns	4
Structural snapshots of Mycobacterium tuberculosis enolase reveal dual mode of 2PG binding and its implication in enzyme catalysis	4
The crystal structure of olanzapine form III	4
Biophysical and structural study of La Crosse virus endonuclease inhibition for the development of new antiviral options	4
Characterization of high-H2O2-tolerant bacterial cytochrome P450 CYP105D18: insights into papaverine N-oxidation	4
Applicability of transferable multipole pseudo-atoms for restoring inner-crystal electronic force density fields. Chemical bonding and binding features in the crystal and dimer of 1,3-bis(2-hydroxyeth	4
Structural insight into piezo-solvatochromism of Reichardt's dye	4
The evolution of raw data archiving and the growth of its importance in crystallography	4
X-ray crystallographic studies of RoAb13 bound to PIYDIN, a part of the N-terminal domain of C-C chemokine receptor 5	3
Hard X-ray nanoprobe scanner	3
Discerning best practices in XFEL-based biological crystallography – standards for nonstandard experiments	3
A deep learning solution for crystallographic structure determination	3
Low-density preference of the ambient and high-pressure polymorphs of DL-menthol	3
SpeckleNN: a unified embedding for real-time speckle pattern classification in X-ray single-particle imaging with limited labeled examples	3
MRC2020: improvements to Ximdisp and the MRC image-processing programs	3
Crossing length scales: X-ray approaches to studying the structure of biological materials	3
Putative hexameric glycosyltransferase functional unit revealed by the crystal structure of Acinetobacter baumannii MurG	3
High-speed high-resolution data collection on a 200 keV cryo-TEM	3
TRPV1 and Piezo: the 2021 Nobel Prize in Physiology or Medicine	3
The mechanism driving a solid–solid phase transition in a biomacromolecular crystal	3
Crystal structures of Aspergillus oryzae Rib2 deaminase: the functional mechanism involved in riboflavin biosynthesis	3
Experiments push the limits of micromagnetic SANS theory	3
Analysis of the conformational heterogeneity of the Rieske iron–sulfur protein in complex III2by cryo-EM	3
Tracking anharmonic oscillations in the structure of β-1,3-diacetylpyrene	3
Commentary on `Facing the phase problem' by Wayne Hendrickson	3
STEM SerialED: achieving high-resolution data for ab initio structure determination of beam-sensitive nanocrystalline materials	3
Deep learning for improving non-destructive grain mapping in 3D	3
UnitCell Tools, a package to determine unit-cell parameters from a single electron diffraction pattern	3
Crystallography relevant to Mars and Galilean icy moons: crystal behavior of kieserite-type monohydrate sulfates at extraterrestrial conditions down to 15 K	3
Relativistic Hirshfeld atom refinement of an organo-gold(I) compound	3
Comparative structural analyses of the NHL domains from the human E3 ligase TRIM–NHL family	3
The 3D structure of fibrous material is fully restorable from its X-ray diffraction pattern	3
Which resolution?	3
Thinner than a knife's edge: 3D-printed liquid sheet jet technology for solution phase XFEL experiments	3
Droplet microfluidics for time-resolved serial crystallography	3
AA h BN crystal, basic structure of boron nitride nanotubes	3
Orientational mapping of minerals in Pierre shale using X-ray diffraction tensor tomography	2
The role of alkyl chain length in the melt and solution crystallization of paliperidone aliphatic prodrugs	2
Chaperone-mediated MHC-I peptide exchange in antigen presentation	2
Formation and stabilization mechanism of mesoscale clusters in solution	2

Unravelling the components of diffuse scattering using deep learning	2
Conformation–aggregation interplay in the simplest aliphatic ethers probed under high pressure	2
Detection and characterization of folded-chain clusters in the structured melt of isotactic polypropylene	2
Development of a scalar-based geometric parameterization approach for the crystal structure landscape of dithienylethene-based crystalline solids	2
Time-series analysis of rhenium(I) organometallic covalent binding to a model protein for drug development	2
Solving protein structures by combining structure prediction, molecular replacement and direct-methods-aided model completion	2
Evolution of structure and spectroscopic properties of a new 1,3-diacetylpyrene polymorph with temperature and pressure	2
Reduction of dislocations in α-Ga2O3 epilayers grown by halide vapor-phase epitaxy on a conical frustum-patterned sapphire substrate	2
Making ripples in the comparison of calculated and experimental maps for real-space refinement and assessment by analytic modelling of local resolution	2
The effect of polymorphism on polymer properties: crystal structure, stability and polymerization of the short-chain bio-based nylon 52 monomer 1,5-pentanediamine oxalate	2
Ambiguous structure determination from powder data: four different structural models of 4,11-difluoroquinacridone with similar X-ray powder patterns, fit to the PDF, SSNMR and DFT-D	2
Flexible design in the stomatopod dactyl club	2
Leucopterin, the white pigment in butterfly wings: structural analysis by PDF fit, FIDEL fit, Rietveld refinement, solid-state NMR and DFT-D	2
Unusual shape-preserved pathway of a core-shell phase transition triggered by orientational disorder	2
Comparison of side-chain dispersion in protein structures determined by cryo-EM and X-ray crystallography	2
A new statistical metric for robust target detection in cryo-EM using 2D template matching	2
Insights into molecular recognition from the crystal structures of p-tert-butylcalix[6]arene complexed with different solvents	2
True molecular conformation and structure determination by three-dimensional electron diffraction of PAH by-products potentially useful for electronic applications	2
Chaotic advection mixer for capturing transient states of diverse biological macromolecular systems with time-resolved small-angle X-ray scattering	2
Accounting for electron-beam-induced warping of molecular nanocrystals in MicroED structure determination	2
Structural biology in the time of COVID-19: perspectives on methods and milestones	2
Investigation of the milling characteristics of different focused-ion-beam sources assessed by three-dimensional electron diffraction from crystal lamellae	2
Effect of annealing on the magnetic microstructure of high-pressure torsion iron: the relevance of higher-order contributions to the magnetic small-angle neutron scattering cross section	2
The structure of Chlamydomonas LOV1 as revealed by time-resolved serial synchrotron crystallography	2
Structure–property relations of a unique and systematic dataset of 19 isostructural multicomponent apremilast forms	2
The nature of halogen bonding: insights from interacting quantum atoms and source function studies	2
The curious case of proton migration under pressure in the malonic acid and 4,4′-bipyridine cocrystal	2
Fourth-generation light sources	2
Distinct pathways of solid-to-solid phase transitions induced by defects: the case of DL-methionine	2
Bridging the microscopic divide: a comprehensive overview of micro-crystallization and in vivo crystallography	2
Quantitative analysis of the effect of radiation on mitochondria structure using coherent diffraction imaging with a clustering algorithm	2
Connecting lattice and molecular vibrations to organic crystal properties	2
Crystal engineering of ionic cocrystals comprising Na/K salts of hesperetin with hesperetin molecules and solubility modulation	2
FAIR data – the photon and neutron communities move together towards open science	2
Dynamic X-ray speckle-tracking imaging with high-accuracy phase retrieval based on deep learning	2
Learning to automate cryo-electron microscopy data collection with Ptolemy	2
A predicted model-aided one-step classification–multireconstruction algorithm for X-ray free-electron laser single-particle imaging	2