IUCrJ

Article	Citations
Enhancing hydrogen positions in X-ray structures of transition metal hydride complexes with dynamic quantum crystallography	54
A new approach for serial electron diffraction data collection	50
Characterizing self-assembled structures made with magnetic Janus nanoparticles	45
AutoLEI : A step towards automatic 3D ED data processing	40
AI-enhanced X-ray diffraction analysis: towards real-time mineral phase identification and quantification	38
Community recommendations on cryoEM data archiving and validation	38
CSD Communications of the Cambridge Structural Database	32
Towards improved accuracy of Hirshfeld atom refinement with an alternative electron density partition	32
Nanostructure and dynamics of N-truncated copper amyloid-β peptides from advanced X-ray absorption fine structure	29
Many locks to one key: N-acetylneuraminic acid binding to proteins	25
In situ serial crystallography facilitates 96-well plate structural analysis at low symmetry	25
3D-printed sheet jet for stable megahertz liquid sample delivery at X-ray free-electron lasers	23
Exploring serial crystallography for drug discovery	22
Accurate crystal structure of ice VI from X-ray diffraction with Hirshfeld atom refinement	22
Micro-structured polymer fixed targets for serial crystallography at synchrotrons and XFELs	22
JINXED: just in time crystallization for easy structure determination of biological macromolecules	22
Unravelling the components of diffuse scattering using deep learning	21
Peptide bonds revisited	21
Evaluating the Volta phase plate for improved tomogram alignment in cryo-electron tomography	21
Waterless structures in the Protein Data Bank	21
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	20
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	20
A new statistical metric for robust target detection in cryo-EM using 2D template matching	20
Development of a scalar-based geometric parameterization approach for the crystal structure landscape of dithienylethene-based crystalline solids	19
Structure–property relations of a unique and systematic dataset of 19 isostructural multicomponent apremilast forms	18

Conformation–aggregation interplay in the simplest aliphatic ethers probed under high pressure	18
FLEXR-MSA: electron-density map comparisons of sequence-diverse structures	17
Instrumentation and methods for efficient time-resolved X-ray crystallography of biomolecular systems with sub-10 ms time resolution	17
Unity gives strength: combining Bertaut's and Belov's concepts and the formalism of aperiodic crystals to solve magnetic structures of unprecedented complexity	15
Data reduction in protein serial crystallography	15
The structure of Chlamydomonas LOV1 as revealed by time-resolved serial synchrotron crystallography	15
Structure of the bacteriophage PhiKZ non-virion RNA polymerase bound to a p119L open promoter analogue	15
Towards a new level of quantitative treatment of 3D electron diffraction data – in-pattern optical distortions	15
Design and implementation of suspended drop crystallization	15
Using high pressure to understand the behavior of organic molecular crystals	14
Towards the extraction of the crystal cell parameters from pair distribution function profiles	14
The dominant component of strong π-hole interactions: electrostatic attraction versus charge transfer	14
A step towards 6D WAXD tensor tomography	14
A predicted model-aided reconstruction algorithm for X-ray free-electron laser single-particle imaging	14
Photoinduced bidirectional mesophase transition in vesicles containing azobenzene amphiphiles	14
Bone mineral properties and 3D orientation of human lamellar bone around cement lines and the Haversian system	14
Structural dissection of two redox proteins from the shipworm symbiont Teredinibacter turnerae	13
Accurate temperature dependence of structure factors of L-alanine and taurine for quantum crystallography	13
Further adventures of the perovskite family	13
Stereochemical aspects of the nucleophilic attack in different classes of L -asparaginases	12
Going beyond ensemble average angular cross-correlation analysis	12
Structure–property relationship of a complex photoluminescent arylacetylide-gold(I) compound. I: a pressure-induced phase transformation caught in the act	12
Exploring fibers with X-ray eyes	12
Structural characterization of TIR-domain signalosomes through a combination of structural biology approaches	12
Low-energy tetrahedral networks for carbon and silicon from (2+1)-regular bipartite-like graphs	12
A novel X-ray diffraction approach to assess the crystallinity of regenerated cellulose fibers	12
Additive-driven microwave crystallization of tyramine polymorphs and salts: a quantum crystallography perspective	12
Complementarity of neutron, XFEL and synchrotron crystallography for defining the structures of metalloenzymes at room temperature	12
Advancing dynamic quantum crystallography: enhanced models for accurate structures and thermodynamic properties	11
Real-space texture and pole-figure analysis using the 3D pair distribution function on a platinum thin film	11
Discovery of an energy-dependent many-body process in the Kβ spectrum of manganese metal using extended-range high-energy-resolution fluorescence detection with advanced structural insights fro	11
Using multiple computer-predicted structures as molecular replacement models: application to the antiviral mini-protein LCB2	11
Linking solid-state phenomena via energy differences in `archetype crystal structures'	11
Using deep-learning predictions reveals a large number of register errors in PDB depositions	11
Crystal structure of a bacterial photoactivated adenylate cyclase determined by serial femtosecond and serial synchrotron crystallography	11
3D electron diffraction goes multipolar	10
Cocrystals of a coumarin derivative: an efficient approach towards anti-leishmanial cocrystals against MIL-resistant Leishmania tropica	10
Understanding structural distortions in hybrid layered perovskites with the n = 1 Ruddlesden–Popper structure	10
Metal-free enantiomorphic perovskite [dabcoH2]2+[H3O]+Br− 3 and its one-dimensional polar polymorph	10
Hirshfeld atom refinement and dynamical refinement of hexagonal ice structure from electron diffraction data	10
Sometimes Mother Nature only whispers	10
IUCrJ in 2025 – welcomes, farewells and special issues	9
Commentary on `Facing the phase problem' by Wayne Hendrickson	9
STEM SerialED: achieving high-resolution data for ab initio structure determination of beam-sensitive nanocrystalline materials	9
Managing negative linear compressibility and thermal expansion through steric hindrance: a case study of 1,2-bis(4′-pyridyl)ethane cocrystals	9
True molecular conformation and structure determination by three-dimensional electron diffraction of PAH by-products potentially useful for electronic applications	9
Dynamic X-ray speckle-tracking imaging with high-accuracy phase retrieval based on deep learning	9
High-throughput automated molecular replacement for small-molecule MicroED data	9
SpeckleNN: a unified embedding for real-time speckle pattern classification in X-ray single-particle imaging with limited labeled examples	9
The nature of halogen bonding: insights from interacting quantum atoms and source function studies	9

Fourth-generation light sources	8
Orientational ordering and assembly of silica–nickel Janus particles in a magnetic field	8
Combining experiment and prediction to explore surface chemistry and dissolution	8
Benchmarking predictive methods for small-angle X-ray scattering from atomic coordinates of proteins using maximum likelihood consensus data	8
The curious case of proton migration under pressure in the malonic acid and 4,4′-bipyridine cocrystal	8
Structural insights into the antiviral efficacy of AG7404 against human rhinovirus 3C proteases	8
Accounting for electron-beam-induced warping of molecular nanocrystals in MicroED structure determination	8
Functional materials design: octahedral tilts in hybrid n = 1 Ruddlesden–Popper phases	8
Modelling fine-sliced three dimensional electron diffraction data with dynamical Bloch-wave simulations	8
Obtaining single crystals containing cationic porphyrins from aqueous solutions: a systematic approach including nano-crystallization, organic modifiers and gel crystallization	8
Magellon – an extensible platform for cryo-EM data visualization, management and processing	8
Low-density preference of the ambient and high-pressure polymorphs of DL-menthol	8
Making ripples in the comparison of calculated and experimental maps for real-space refinement and assessment by analytic modelling of local resolution	8
Structural transformations and stability of benzo[a]pyrene under high pressure	8
Towards automating single-particle cryo-EM data acquisition	8
3D atomic structure determination with ultrashort-pulse MeV electron diffraction	7
Persistence of atoms in molecules: there is room beyond electron densities	7
Novel starting points for fragment-based drug design against human heat-shock protein 90 identified using crystallographic fragment screening	7
Time-resolved serial synchrotron and serial femtosecond crystallography of heme proteins using photocaged nitric oxide	7
Bone mineral properties and 3D orientation of human lamellar bone around cement lines and the Haversian system. Corrigendum	7
Anisotropic diffraction of materials with fibre symmetry: application to chitin cuticle	7
Analysis of COF-300 synthesis: probing degradation processes and 3D electron diffraction structure	7
Water: new aspect of hydrogen bonding in the solid state	7
Automated microbatch-under-oil phase diagrams to rationalize serial crystallography sample preparation	7
A systematic study of the interplay between guest molecule structure and intermolecular interactions in crystalline sponges	7
Semiconductive 2D arrays of pancake-bonded oligomers of partially charged TCNQ radicals	7
Classification of perovskite structural types with dynamical octahedral tilting	7
Femtosecond X-rays illuminate disordered states during the early stages of crystallization	7
From formulation to structure: 3D electron diffraction for the structure solution of a new indomethacin polymorph from an amorphous solid dispersion	7
Reverse-engineering method for XPCS studies of non-equilibrium dynamics	7
High-resolution synchrotron X-ray study of icosahedrite, an icosahedral AlCuFe quasicrystal from the Khatyrka meteorite	7
First high-resolution synchrotron X-ray study of icosahedrite, a natural quasicrystal from the Khatyrka meteorite	7
Crystal structure of diacetylene unveiled by X-ray and neutron diffraction, Raman spectroscopy and periodic DFT	7
Damage before destruction? X-ray-induced changes in single-pulse serial femtosecond crystallography	7
Cryo-EM at ACA 2022	6
Electrostatic landscapes in crystal engineering: a new perspective on synthons	6
Focus on Quantum Crystallography	6
Fixed-target pump–probe SFX: eliminating the scourge of light contamination	6
Round robin on structure analysis from 3D electron diffraction data	6
Scanning WAXS microscopy of regenerated cellulose fibers at mesoscopic resolution	6
In some cases more complicated approaches to refinement of macromolecular structures are not necessary	6
The Haemophilus influenzae HipBA toxin–antitoxin system adopts an unusual three-component regulatory mechanism	6
Simulating diffraction photographs based on molecular dynamics trajectories of a protein crystal: a new option to examine structure-solving strategies in protein crystallography	6
Bridging length scales in hard materials with ultra-small angle X-ray scattering – a critical review	6
The structure of AcrIC9 revealing the putative inhibitory mechanism of AcrIC9 against the type IC CRISPR–Cas system	6
Multi-crystal native-SAD phasing at 5 keV with a helium environment	6
Structural and biochemical insights into PsEst3, a new GHSR-type esterase obtained from Paenibacillus sp. R4	6
Dynamic correlations and possible diffusion pathway in the superionic conductor Cu2−x Se	6
Small but mighty: the power of microcrystals in structural biology	5
Symmetry of antiferroelectric crystals crystallized in polar point groups	5
MRC2020: improvements to Ximdisp and the MRC image-processing programs	5
Benchmarking quantum chemical methods with X-ray structures via structure-specific restraints	5
Leucopterin, the white pigment in butterfly wings: structural analysis by PDF fit, FIDEL fit, Rietveld refinement, solid-state NMR and DFT-D	5
Structural analysis of nanocrystals by pair distribution function combining electron diffraction with crystal tilting	5
Thinner than a knife's edge: 3D-printed liquid sheet jet technology for solution phase XFEL experiments	5
Peptide bonds strike back	5
AXIS: a Lab-in-the-Loop machine learning approach for automated detection of macromolecular crystals	5
Revisiting the co-crystal structure of a DNA glycosylase with photocaged substrate: a suitable time-resolved crystallography target?	5
Crystal engineering of ionic cocrystals comprising Na/K salts of hesperetin with hesperetin molecules and solubility modulation	5
Inhibition ofArenaviridaenucleoprotein exonuclease by bisphosphonate	5
Comparative structural analyses of the NHL domains from the human E3 ligase TRIM–NHL family	5
Radiation damage and the case for unpatterned fixed targets	5
Refining perovskite structures to pair distribution function data using collective Glazer modes as a basis	5
Facing the phase problem	5
Time-series analysis of rhenium(I) organometallic covalent binding to a model protein for drug development	5
A deep learning solution for crystallographic structure determination	5
Whither structural biologists?	5
Models of thermal motion in small-molecule crystallography	4
The nature of π-hole interactions between iodide anions and quinoid rings in the crystalline state	4
Formation of ibrutinib solvates: so similar, yet so different	4
A new era is emerging at scientific user facilities	4
Going around the Kok cycle of the water oxidation reaction with femtosecond X-ray crystallography	4
On interrogating electron microscopy images to discover proteins in the cell	4
Highlighting radical sites through polarized neutron scattering from AFP-modulated polarized protons	4
Broadband high-resolution X-ray ptychography system spanning tender to hard X-ray regimes	4
Binding structures of SERF1a with NT17-polyQ peptides of huntingtin exon 1 revealed by SEC-SWAXS, NMR and molecular simulation	4
Natural strategies for creating non-equilibrium morphology with self-repairing capability towards rapid growth of excellent YBa2Cu3O7−δ crystals	4
3D ED: Accessible, robust and accurate	4
Protein-to-structure pipeline for ambient-temperature in situ crystallography at VMXi	4
High-throughput calculation screening for new silicon allotropes with monoclinic symmetry	4

Everything you always wanted to know about the Debye–Waller factor but were afraid to ask	4
Probing laser-driven surface and subsurface dynamics via grazing-incidence XFEL scattering and diffraction	4
AlphaFold and the future of structural biology	4
Towards pump–probe single-crystal XFEL refinements for small-unit-cell systems	4
On the angular anisotropy of the randomly averaged magnetic neutron scattering cross section of nanoparticles	4
Structure and function relationship of formate dehydrogenases: an overview of recent progress	4
Illuminating DNA repair in action: structural insights into a photocaged glycosylase complex	4
Kilohertz serial crystallography with the JUNGFRAU detector at a fourth-generation synchrotron source	4
Solving molecular compounds from powder diffraction data: are results always reliable?	4
Structure of MltG from Mycobacterium abscessus reveals structural plasticity between composed domains	4
Chaperone-mediated MHC-I peptide exchange in antigen presentation	4
Structure of ice VII with Hirshfeld atom refinement	4
On the flexibility of the multipole model refinement. A DFT benchmark study of the tetrakis(μ-acetato)diaquadicopper model system	4
Linear-scaling aspherical crystallographic refinement of proteins: a case study for crambin and rubredoxin	4
Predicting photoactivity in dithienylethene crystalline solids	4
Influence of modelling disorder on Hirshfeld atom refinement results of an organo-gold(I) compound	4