IUCrJ

Article	Citations
Observation of substrate diffusion and ligand binding in enzyme crystals using high-repetition-rate mix-and-inject serial crystallography	59
findMySequence: a neural-network-based approach for identification of unknown proteins in X-ray crystallography and cryo-EM	42
Complex imaging of phase domains by deep neural networks	37
Structural chemistry of layered lead halide perovskites containing single octahedral layers	34
Capturing structural changes of the S1 to S2 transition of photosystem II using time-resolved serial femtosecond crystallography	30
Cryo-TEM simulations of amorphous radiation-sensitive samples using multislice wave propagation	28
The temperature-dependent conformational ensemble of SARS-CoV-2 main protease (Mpro)	27
Michaelis-like complex of SARS-CoV-2 main protease visualized by room-temperature X-ray crystallography	26
Structural and biophysical aspects of L-asparaginases: a growing family with amazing diversity	26
BraggNN: fast X-ray Bragg peak analysis using deep learning	26
REGALS: a general method to deconvolve X-ray scattering data from evolving mixtures	26
High-speed high-resolution data collection on a 200 keV cryo-TEM	23
High-resolution single-particle cryo-EM of samples vitrified in boiling nitrogen	22
Accurate lattice parameters from 3D electron diffraction data. I. Optical distortions	21
Crystallographic models of SARS-CoV-2 3CLpro: in-depth assessment of structure quality and validation	21
Fully automated multi-grid cryoEM screening using Smart Leginon	20
Local and long-range atomic/magnetic structure of non-stoichiometric spinel iron oxide nanocrystallites	20
Bone mineral properties and 3D orientation of human lamellar bone around cement lines and the Haversian system	20
Quaternary and quinary molecular solids based on structural inequivalence and combinatorial approaches: 2-nitroresorcinol and 4,6-dichlororesorcinol	19
Microsecond hydrodynamic interactions in dense colloidal dispersions probed at the European XFEL	19
Devitrification reduces beam-induced movement in cryo-EM	18
Rapid and efficient room-temperature serial synchrotron crystallography using the CFEL TapeDrive	18
Exploiting prior knowledge about biological macromolecules in cryo-EM structure determination	18
Cryo-EM structure of a thermostable bacterial nanocompartment	17
Enhancing deep-learning training for phase identification in powder X-ray diffractograms	16

Revealing the early stages of carbamazepine crystallization by cryoTEM and 3D electron diffraction	16
Distinct pathways of solid-to-solid phase transitions induced by defects: the case of DL-methionine	16
Deep neural networks in real-time coherent diffraction imaging	16
Unveiling the self-association and desolvation in crystal nucleation	16
Pink-beam serial femtosecond crystallography for accurate structure-factor determination at an X-ray free-electron laser	16
MicroED: conception, practice and future opportunities	16
Nanosecond X-ray photon correlation spectroscopy using pulse time structure of a storage-ring source	15
Structural biology in the time of COVID-19: perspectives on methods and milestones	15
Structural plasticity of the selectivity filter in a nonselective ion channel	15
Orthorhombic charge density wave on the tetragonal lattice of EuAl4	15
Discerning best practices in XFEL-based biological crystallography – standards for nonstandard experiments	15
Changes in active-site geometry on X-ray photoreduction of a lytic polysaccharide monooxygenase active-site copper and saccharide binding	14
Improved grain mapping by laboratory X-ray diffraction contrast tomography	14
CSD Communications of the Cambridge Structural Database	13
Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions	13
Functionalization of the BCL6 BTB domain into a noncovalent crystallization chaperone	13
Water: new aspect of hydrogen bonding in the solid state	12
Fixed-target serial femtosecond crystallography using in cellulo grown microcrystals	12
Crystal structure of a constitutive active mutant of adenosine A2Areceptor	12
Use of additives to regulate solute aggregation and direct conformational polymorph nucleation of pimelic acid	12
High-throughput calculation screening for new silicon allotropes with monoclinic symmetry	11
Competitive cocrystallization and its application in the separation of flavonoids	11
Organism-specific differences in the binding of ketoprofen to serum albumin	11
What is isostructurality? Questions on the definition	11
Classification of perovskite structural types with dynamical octahedral tilting	11
Crystal structure of death-associated protein kinase 1 in complex with the dietary compound resveratrol	11
Tuneable local order in thermoelectric crystals	11
Relativistic Hirshfeld atom refinement of an organo-gold(I) compound	10
Structural insights into the substrate-binding proteins Mce1A and Mce4A from Mycobacterium tuberculosis	10
Complementarity of neutron, XFEL and synchrotron crystallography for defining the structures of metalloenzymes at room temperature	10
General method to calculate the elastic deformation and X-ray diffraction properties of bent crystal wafers	10
Reduction of dislocations in α-Ga2O3 epilayers grown by halide vapor-phase epitaxy on a conical frustum-patterned sapphire substrate	10
Charge density studies of multicentre two-electron bonding of an anion radical at non-ambient temperature and pressure	10
Unsupervised learning approaches to characterizing heterogeneous samples using X-ray single-particle imaging	10
Learning to automate cryo-electron microscopy data collection with Ptolemy	10
Micro-structured polymer fixed targets for serial crystallography at synchrotrons and XFELs	10
On modelling disordered crystal structures through restraints from molecule-in-cluster computations, and distinguishing static and dynamic disorder	10
Millisecond mix-and-quench crystallography (MMQX) enables time-resolved studies of PEPCK with remote data collection	9
Geometrical prediction of cleavage planes in crystal structures	9
JINXED: just in time crystallization for easy structure determination of biological macromolecules	9
The nature of π-hole interactions between iodide anions and quinoid rings in the crystalline state	9
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	9
Approximating deformation fields for the analysis of continuous heterogeneity of biological macromolecules by 3D Zernike polynomials	9
Reverse-engineering method for XPCS studies of non-equilibrium dynamics	9
Fourth-generation light sources	9
Crystal structure determination of a lifelong biopersistent asbestos fibre using single-crystal synchrotron X-ray micro-diffraction	9
Experimental evidence for the benefits of higher X-ray energies for macromolecular crystallography	8
UnitCell Tools, a package to determine unit-cell parameters from a single electron diffraction pattern	8
Hydrogen disorder in kaatialaite Fe[AsO2(OH)2]5H2O from Jáchymov, Czech Republic: determination from low-temperature 3D electron diffraction	8
Synchrotron total-scattering data applicable to dual-space structural analysis	8

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	8
Towards pump–probe single-crystal XFEL refinements for small-unit-cell systems	8
Decellularized pericardium tissues at increasing glucose, galactose and ribose concentrations and at different time points studied using scanning X-ray microscopy	8
Facing the phase problem	8
Fragmentation and transferability in Hirshfeld atom refinement	8
Distortions, deviations and alternative facts: reliability in crystallography	7
Maximizing completeness in single-crystal high-pressure diffraction experiments: phase transitions in 2°AP	7
Protein-to-structure pipeline for ambient-temperature in situ crystallography at VMXi	7
Design and implementation of suspended drop crystallization	7
Differences in thermal expansion and motion ability for herringbone and face-to-face π-stacked solids	7
Orientational mapping of minerals in Pierre shale using X-ray diffraction tensor tomography	7
Community recommendations on cryoEM data archiving and validation	7
Enantioselectivity of chiral dihydromyricetin in multicomponent solid solutions regulated by subtle structural mutation	7
Quantitative analysis of diffuse electron scattering in the lithium-ion battery cathode material Li1.2Ni0.13Mn0.54Co0.13O2	7
Joint neutron/X-ray crystal structure of a mechanistically relevant complex of perdeuterated urate oxidase and simulations provide insight into the hydration step of catalysis	7
Crystallography relevant to Mars and Galilean icy moons: crystal behavior of kieserite-type monohydrate sulfates at extraterrestrial conditions down to 15 K	7
Slow protein dynamics probed by time-resolved oscillation crystallography at room temperature	7
Kilohertz serial crystallography with the JUNGFRAU detector at a fourth-generation synchrotron source	7
A general method for directly phasing diffraction data from high-solvent-content protein crystals	7
Unraveling the magnetic softness in Fe–Ni–B-based nanocrystalline material by magnetic small-angle neutron scattering	6
Influence of modelling disorder on Hirshfeld atom refinement results of an organo-gold(I) compound	6
virusMED: an atlas of hotspots of viral proteins	6
Template design based on molecular and crystal structure similarity to regulate conformational polymorphism nucleation: the case of α,ω-alkanedicarboxylic acids	6
TRPV1 and Piezo: the 2021 Nobel Prize in Physiology or Medicine	6
Crystal engineering in IUCrJ: from `the' crystal structure to `a' crystal structure	6
Rapid response to emerging biomedical challenges and threats	6
Structures of the germline-specific Deadhead and thioredoxin T proteins fromDrosophila melanogasterreveal unique features among thioredoxins	6
Analytic modeling of inhomogeneous-resolution maps in cryo-electron microscopy and crystallography	6
Manganese-doping enhanced local heterogeneity and piezoelectric properties in potassium tantalate niobate single crystals	6
A deep learning solution for crystallographic structure determination	6
Accurate crystal structure of ice VI from X-ray diffraction with Hirshfeld atom refinement	6
Understanding structural distortions in hybrid layered perovskites with the n = 1 Ruddlesden–Popper structure	6
Refinement of anomalous dispersion correction parameters in single-crystal structure determinations	6
Conformational flexibility of EptA driven by an interdomain helix provides insights for enzyme–substrate recognition	6
Whither structural biologists?	6
STEM SerialED: achieving high-resolution data for ab initio structure determination of beam-sensitive nanocrystalline materials	6
Neutron structures of Leishmania mexicana triosephosphate isomerase in complex with reaction-intermediate mimics shed light on the proton-shuttling steps	6
Nitrosonium nitrate (NO+NO3 −) structure solution using in situ single-crystal X-ray diffraction in a diamond anvil cell	6
3D-printed sheet jet for stable megahertz liquid sample delivery at X-ray free-electron lasers	5
Tracing electron density changes in langbeinite under pressure	5
Fast extraction of three-dimensional nanofiber orientation from WAXD patterns using machine learning	5
Structural insights into protein folding, stability and activity using in vivo perdeuteration of hen egg-white lysozyme	5
Static and dynamic components of Debye–Waller coefficients in the novel cubic polymorph of low-temperature disordered Cu2ZnSnS4	5
Going around the Kok cycle of the water oxidation reaction with femtosecond X-ray crystallography	5
Deep learning for improving non-destructive grain mapping in 3D	5
Characterization of high-H2O2-tolerant bacterial cytochrome P450 CYP105D18: insights into papaverine N-oxidation	5
The Haemophilus influenzae HipBA toxin–antitoxin system adopts an unusual three-component regulatory mechanism	5
Structural and functional analysis of the Klebsiella pneumoniae MazEF toxin–antitoxin system	5
Modeling a unit cell: crystallographic refinement procedure using the biomolecular MD simulation platform Amber	5
`Cryo-EM': electron cryomicroscopy, cryo electron microscopy or something else?	5
Comparative structural analyses of the NHL domains from the human E3 ligase TRIM–NHL family	5
Comparison of side-chain dispersion in protein structures determined by cryo-EM and X-ray crystallography	5
Serial small- and wide-angle X-ray scattering with laboratory sources	5
The spontaneous self-assembly of a molecular water pipe in 3D space	5
Chasing the structural diversity of the transcription regulator Mycobacterium tuberculosis HigA2	5
Structure and function relationship of formate dehydrogenases: an overview of recent progress	5
X-ray structure of the Rhodobacter sphaeroides reaction center with an M197 Phe→His substitution clarifies the properties of the mutant complex	5
Modelling fine-sliced three dimensional electron diffraction data with dynamical Bloch-wave simulations	5
Detection and characterization of folded-chain clusters in the structured melt of isotactic polypropylene	5
The benefits of Cu Kβ radiation for the single-crystal X-ray structure determination of crystalline sponges	4
Higher resolution in cryo-EM by the combination of macromolecular prior knowledge and image-processing tools	4
Comparison of EMC and CM methods for orienting diffraction images in single-particle imaging experiments	4
Preferred orientation and its effects on intensity-correlation measurements	4
Putative hexameric glycosyltransferase functional unit revealed by the crystal structure of Acinetobacter baumannii MurG	4
Whole pair distribution function modeling: the bridging of Bragg and Debye scattering theories	4
AlphaFold and the future of structural biology	4
Theoretical and experimental investigation of protein crystal nucleation in pores and crevices	4
Investigation of the milling characteristics of different focused-ion-beam sources assessed by three-dimensional electron diffraction from crystal lamellae	4
Insights into molecular recognition from the crystal structures of p-tert-butylcalix[6]arene complexed with different solvents	4
Deciphering the driving forces in crystal packing by analysis of electrostatic energies and contact enrichment ratios	4
Coherent crystal branches: the impact of tetragonal symmetry on the 2D confined polymer nanostructure	4
Epitaxial intergrowths and local oxide relaxations in natural bixbyite Fe2−x Mn x O3	4
Negative linear compressibility in Se at ultra-high pressure above 120 GPa	4
Stochastic hydration of a high-nitrogen-content molecular compound recrystallized under pressure	4
Time-series analysis of rhenium(I) organometallic covalent binding to a model protein for drug development	4
Simulating diffraction photographs based on molecular dynamics trajectories of a protein crystal: a new option to examine structure-solving strategies in protein crystallography	4
The 3D structure of fibrous material is fully restorable from its X-ray diffraction pattern	3
Increasing complexity: structural equivalence and combinatorial approaches to preparation of high order cocrystals	3
Quantifying magnetic anisotropy using X-ray and neutron diffraction	3
Development of a scalar-based geometric parameterization approach for the crystal structure landscape of dithienylethene-based crystalline solids	3

Chromic soft crystals based on luminescent platinum(II) complexes	3
Analysis of the conformational heterogeneity of the Rieske iron–sulfur protein in complex III2by cryo-EM	3
Dynamical scattering in ice-embedded proteins in conventional and scanning transmission electron microscopy	3
Formation and stabilization mechanism of mesoscale clusters in solution	3
How to get maximum structure information from anisotropic displacement parameters obtained by three-dimensional electron diffraction: an experimental study on metal–organic frameworks	3
Dynamic correlations and possible diffusion pathway in the superionic conductor Cu2−x Se	3
Angular X-ray cross-correlation analysis applied to the scattering data in 3D reciprocal space from a single crystal	3
Evolution of structure and spectroscopic properties of a new 1,3-diacetylpyrene polymorph with temperature and pressure	3
Droplet microfluidics for time-resolved serial crystallography	3
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	3
A novel X-ray diffraction approach to assess the crystallinity of regenerated cellulose fibers	3
Single-crystal-to-single-crystal phase transitions of commensurately modulated sodium saccharinate 1.875-hydrate	3
Self-transformation of solid CaCO3 microspheres into core-shell and hollow hierarchical structures revealed by coherent X-ray diffraction imaging	3
Crystal engineering of ionic cocrystals comprising Na/K salts of hesperetin with hesperetin molecules and solubility modulation	3
The crystal structure of the killer fibre erionite from Tuzköy (Cappadocia, Turkey)	3
The interoperability of crystallographic data and databases	3
Time scale of glycation in collagen of bovine pericardium-derived bio-tissues	3
New ligand-binding sites identified in the crystal structures of β-lactoglobulin complexes with desipramine	3
Structural evolution in thermoelectric zinc antimonide thin films studied by in situ X-ray scattering techniques	3
Unusual shape-preserved pathway of a core-shell phase transition triggered by orientational disorder	3
Multi-crystal native-SAD phasing at 5 keV with a helium environment	3
Chaotic advection mixer for capturing transient states of diverse biological macromolecular systems with time-resolved small-angle X-ray scattering	3
Towards the extraction of the crystal cell parameters from pair distribution function profiles	3
Hard X-ray nanoprobe scanner	3
Formation of ibrutinib solvates: so similar, yet so different	3
Insight into the structure of decagonite – the extraterrestrial decagonal quasicrystal	3
Crystal structure of human peptidylarginine deiminase type VI (PAD6) provides insights into its inactivity	3
Crystal structure prediction: achievements and opportunities	3
Submission of structural biology data for review purposes	3
Accelerating the discovery of new materials with deep learning	2
Re-evaluation of protein neutron crystallography with and without X-ray/neutron joint refinement	2
RCSB Protein Data Bank: supporting research and education worldwide through explorations of experimentally determined and computationally predicted atomic level 3D biostructures	2
Orientational analysis of atomic pair correlations in nanocrystalline indium oxide thin films	2
Solving molecular compounds from powder diffraction data: are results always reliable?	2
Enhancing hydrogen positions in X-ray structures of transition metal hydride complexes with dynamic quantum crystallography	2
Using crystallography tools to improve vaccine formulations	2
Dynamical refinement with multipolar electron scattering factors	2
Effect of synthesis time on plasmonic properties of Ag dendritic nanoforests	2
Coarse snapshots of oxygen-dissociation intermediates of a giant hemoglobin elucidated by determining the oxygen saturation in individual subunits in the crystalline state	2
Leucopterin, the white pigment in butterfly wings: structural analysis by PDF fit, FIDEL fit, Rietveld refinement, solid-state NMR and DFT-D	2
Structural insight into piezo-solvatochromism of Reichardt's dye	2
Insights into the structure of mature streptavidin C1 from Streptomyces cinnamonensis reveal the self-binding of the extension C-terminal peptide to biotin-binding sites	2
The mechanism driving a solid–solid phase transition in a biomacromolecular crystal	2
Novel multi-component crystals of berberine with improved pharmaceutical properties	2
Flexible design in the stomatopod dactyl club	2
Regioisomers of singly bridged calix[6]crown-6 and their heavy alkali metal complexes: a molecular baseball glove for caesium(I)	2
Use of a miniature diamond-anvil cell in a joint X-ray and neutron high-pressure study on copper sulfate pentahydrate	2
Cryo-EM at ACA 2022	2
A new polymorph of white phosphorus at ambient conditions	2
Metal-free enantiomorphic perovskite [dabcoH2]2+[H3O]+Br− 3 and its one-dimensional polar polymorph	2
Texture tomography, a versatile framework to study crystalline texture in 3D	2
Real-space texture and pole-figure analysis using the 3D pair distribution function on a platinum thin film	2
Electronic structure of Schiff-base peroxo{2,2′-[1,2-phenylenebis(nitrilomethanylylidene)]bis(6-methoxyphenolato)}titanium(IV) monohydrate: a possible model structure of the reaction center for the th	2
On the angular anisotropy of the randomly averaged magnetic neutron scattering cross section of nanoparticles	2
Neutron crystallographic analysis of the nucleotide-binding domain of Hsp72 in complex with ADP	2
Efficient fitting of single-crystal diffuse scattering in interaction space: a mean-field approach	2
SpeckleNN: a unified embedding for real-time speckle pattern classification in X-ray single-particle imaging with limited labeled examples	2
True molecular conformation and structure determination by three-dimensional electron diffraction of PAH by-products potentially useful for electronic applications	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
X-ray crystallographic studies of RoAb13 bound to PIYDIN, a part of the N-terminal domain of C-C chemokine receptor 5	2
Refining short-range order parameters from the three-dimensional diffuse scattering in single-crystal electron diffraction data	2
To bind, or not to bind, that is the question…	2
Crystal structure of CmABCB1 multi-drug exporter in lipidic mesophase revealed by LCP-SFX	2
John C. H. Spence (1946–2021)	2
A transferable quantum mechanical energy model for intermolecular interactions using a single empirical parameter	2
Crystal structure of vancomycin bound to the resistance determinant D-alanine-D-serine	2
Crystal structures of PigF, anO-methyltransferase involved in the prodigiosin synthetic pathway, reveal an induced-fit substrate-recognition mechanism	2
A systematic study of the interplay between guest molecule structure and intermolecular interactions in crystalline sponges	2
Comment on the article Structure and mechanism of copper–carbonic anhydrase II: a nitrite reductase	2
Direct localization of detergents and bacteriorhodopsin in the lipidic cubic phase by small-angle neutron scattering	2
Impact of the neutron-depolarization effect on polarized neutron scattering in ferromagnets	2
The prediction of single-molecule magnet properties via deep learning	2
The importance of definitions in crystallography	2
Conformation–aggregation interplay in the simplest aliphatic ethers probed under high pressure	2
Crystal structures of Aspergillus oryzae Rib2 deaminase: the functional mechanism involved in riboflavin biosynthesis	2
Quantitative analysis of the effect of radiation on mitochondria structure using coherent diffraction imaging with a clustering algorithm	2
Crystal structure of a MarR family protein from the psychrophilic bacterium Paenisporosarcina sp. TG-14 in complex with a lipid-like molecule	2