IUCrJ

Article	Citations
Characterizing self-assembled structures made with magnetic Janus nanoparticles	70
AI-enhanced X-ray diffraction analysis: towards real-time mineral phase identification and quantification	52
Many locks to one key: N-acetylneuraminic acid binding to proteins	42
Enhancing hydrogen positions in X-ray structures of transition metal hydride complexes with dynamic quantum crystallography	41
In situ serial crystallography facilitates 96-well plate structural analysis at low symmetry	33
Spatiotemporal control of L-phenylalanine crystallization in microemulsion: the role of water in mediating molecular self-assembly	32
An advanced workflow for single-particle imaging with the limited data at an X-ray free-electron laser. Corrigendum	32
A new approach for serial electron diffraction data collection	30
Maximizing completeness in single-crystal high-pressure diffraction experiments: phase transitions in 2°AP	27
Nanostructure and dynamics of N-truncated copper amyloid-β peptides from advanced X-ray absorption fine structure	27
Fixed-target serial femtosecond crystallography using in cellulo grown microcrystals	26
CSD Communications of the Cambridge Structural Database	25
Community recommendations on cryoEM data archiving and validation	24
Waterless structures in the Protein Data Bank	21
Towards improved accuracy of Hirshfeld atom refinement with an alternative electron density partition	21
Exploring serial crystallography for drug discovery	21
JINXED: just in time crystallization for easy structure determination of biological macromolecules	20
Locating hydrogen positions in the autunite mineral metatorbernite [Cu(UO2)2(PO4)2·8H2O]: a combined approach using neutron powder diffraction an	20
3D-printed sheet jet for stable megahertz liquid sample delivery at X-ray free-electron lasers	19
Accurate crystal structure of ice VI from X-ray diffraction with Hirshfeld atom refinement	19
Micro-structured polymer fixed targets for serial crystallography at synchrotrons and XFELs	18
Peptide bonds revisited	18
Discerning best practices in XFEL-based biological crystallography – standards for nonstandard experiments	17
Structure–property relations of a unique and systematic dataset of 19 isostructural multicomponent apremilast forms	17
UnitCell Tools, a package to determine unit-cell parameters from a single electron diffraction pattern	17

Development of a scalar-based geometric parameterization approach for the crystal structure landscape of dithienylethene-based crystalline solids	17
X-ray crystallographic studies of RoAb13 bound to PIYDIN, a part of the N-terminal domain of C-C chemokine receptor 5	17
Conformation–aggregation interplay in the simplest aliphatic ethers probed under high pressure	17
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	16
Insights into molecular recognition from the crystal structures of p-tert-butylcalix[6]arene complexed with different solvents	15
A new statistical metric for robust target detection in cryo-EM using 2D template matching	15
Differences in thermal expansion and motion ability for herringbone and face-to-face π-stacked solids	14
Unravelling the components of diffuse scattering using deep learning	14
Instrumentation and methods for efficient time-resolved X-ray crystallography of biomolecular systems with sub-10 ms time resolution	14
Orientational mapping of minerals in Pierre shale using X-ray diffraction tensor tomography	14
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	14
FLEXR-MSA: electron-density map comparisons of sequence-diverse structures	13
The structure of Chlamydomonas LOV1 as revealed by time-resolved serial synchrotron crystallography	13
Towards a new level of quantitative treatment of 3D electron diffraction data – in-pattern optical distortions	13
Decellularized pericardium tissues at increasing glucose, galactose and ribose concentrations and at different time points studied using scanning X-ray microscopy	13
Data reduction in protein serial crystallography	13
Photoinduced bidirectional mesophase transition in vesicles containing azobenzene amphiphiles	12
Unity gives strength: combining Bertaut's and Belov's concepts and the formalism of aperiodic crystals to solve magnetic structures of unprecedented complexity	12
Design and implementation of suspended drop crystallization	12
Bone mineral properties and 3D orientation of human lamellar bone around cement lines and the Haversian system	12
Towards the extraction of the crystal cell parameters from pair distribution function profiles	11
Lipid transport across the mycobacterial cell envelope	11
A predicted model-aided reconstruction algorithm for X-ray free-electron laser single-particle imaging	11
A step towards 6D WAXD tensor tomography	11
Using high pressure to understand the behavior of organic molecular crystals	11
Structural dissection of two redox proteins from the shipworm symbiont Teredinibacter turnerae	11
The dominant component of strong π-hole interactions: electrostatic attraction versus charge transfer	11
Revealing the early stages of carbamazepine crystallization by cryoTEM and 3D electron diffraction	11
Structure–property relationship of a complex photoluminescent arylacetylide-gold(I) compound. I: a pressure-induced phase transformation caught in the act	11
Complementarity of neutron, XFEL and synchrotron crystallography for defining the structures of metalloenzymes at room temperature	10
A novel X-ray diffraction approach to assess the crystallinity of regenerated cellulose fibers	10
High-resolution single-particle cryo-EM of samples vitrified in boiling nitrogen	10
Further adventures of the perovskite family	10
Crystal structure of a bacterial photoactivated adenylate cyclase determined by serial femtosecond and serial synchrotron crystallography	10
Additive-driven microwave crystallization of tyramine polymorphs and salts: a quantum crystallography perspective	10
Structural characterization of TIR-domain signalosomes through a combination of structural biology approaches	10
Accurate temperature dependence of structure factors of L-alanine and taurine for quantum crystallography	10
Advancing dynamic quantum crystallography: enhanced models for accurate structures and thermodynamic properties	9
Understanding structural distortions in hybrid layered perovskites with the n = 1 Ruddlesden–Popper structure	9
Crystal engineering in IUCrJ 2021: interactions, structures, properties	9
Linking solid-state phenomena via energy differences in `archetype crystal structures'	9
Real-space texture and pole-figure analysis using the 3D pair distribution function on a platinum thin film	9
New ligand-binding sites identified in the crystal structures of β-lactoglobulin complexes with desipramine	9
Using deep-learning predictions reveals a large number of register errors in PDB depositions	9
Going beyond ensemble average angular cross-correlation analysis	9
Charge density studies of multicentre two-electron bonding of an anion radical at non-ambient temperature and pressure	8
Molecular basis of dimerization of lytic transglycosylase revealed by the crystal structure of MltA from Acinetobacter baumannii	8
Managing negative linear compressibility and thermal expansion through steric hindrance: a case study of 1,2-bis(4′-pyridyl)ethane cocrystals	8
IUCrJ launches electron crystallography section	8
3D electron diffraction goes multipolar	8

Accelerating the discovery of new materials with deep learning	8
Cocrystals of a coumarin derivative: an efficient approach towards anti-leishmanial cocrystals against MIL-resistant Leishmania tropica	8
Metal-free enantiomorphic perovskite [dabcoH2]2+[H3O]+Br− 3 and its one-dimensional polar polymorph	8
Detection and characterization of folded-chain clusters in the structured melt of isotactic polypropylene	7
SpeckleNN: a unified embedding for real-time speckle pattern classification in X-ray single-particle imaging with limited labeled examples	7
The nature of halogen bonding: insights from interacting quantum atoms and source function studies	7
Deep learning for improving non-destructive grain mapping in 3D	7
Commentary on `Facing the phase problem' by Wayne Hendrickson	7
Hirshfeld atom refinement and dynamical refinement of hexagonal ice structure from electron diffraction data	7
Accounting for electron-beam-induced warping of molecular nanocrystals in MicroED structure determination	7
The curious case of proton migration under pressure in the malonic acid and 4,4′-bipyridine cocrystal	7
Relativistic Hirshfeld atom refinement of an organo-gold(I) compound	6
Benchmarking predictive methods for small-angle X-ray scattering from atomic coordinates of proteins using maximum likelihood consensus data	6
Combining experiment and prediction to explore surface chemistry and dissolution	6
Prism-based scanning X-ray microscopy	6
STEM SerialED: achieving high-resolution data for ab initio structure determination of beam-sensitive nanocrystalline materials	6
Fourth-generation light sources	6
Coarse snapshots of oxygen-dissociation intermediates of a giant hemoglobin elucidated by determining the oxygen saturation in individual subunits in the crystalline state	6
Functional materials design: octahedral tilts in hybrid n = 1 Ruddlesden–Popper phases	6
Pink beam crystallography demonstrated in SFX	6
Low-density preference of the ambient and high-pressure polymorphs of DL-menthol	6
Dynamic X-ray speckle-tracking imaging with high-accuracy phase retrieval based on deep learning	6
True molecular conformation and structure determination by three-dimensional electron diffraction of PAH by-products potentially useful for electronic applications	6
Making ripples in the comparison of calculated and experimental maps for real-space refinement and assessment by analytic modelling of local resolution	6
Orientational ordering and assembly of silica–nickel Janus particles in a magnetic field	6
Comparison of side-chain dispersion in protein structures determined by cryo-EM and X-ray crystallography	6
Modelling fine-sliced three dimensional electron diffraction data with dynamical Bloch-wave simulations	5
Efficient fitting of single-crystal diffuse scattering in interaction space: a mean-field approach	5
X-ray structure of the Rhodobacter sphaeroides reaction center with an M197 Phe→His substitution clarifies the properties of the mutant complex	5
Novel starting points for fragment-based drug design against human heat-shock protein 90 identified using crystallographic fragment screening	5
Damage before destruction? X-ray-induced changes in single-pulse serial femtosecond crystallography	5
Analysis of COF-300 synthesis: probing degradation processes and 3D electron diffraction structure	5
Towards automating single-particle cryo-EM data acquisition	5
Crystal structure of a constitutive active mutant of adenosine A2Areceptor	5
A systematic study of the interplay between guest molecule structure and intermolecular interactions in crystalline sponges	5
Water: new aspect of hydrogen bonding in the solid state	5
In some cases more complicated approaches to refinement of macromolecular structures are not necessary	5
Structural transformations and stability of benzo[a]pyrene under high pressure	5
Conformational flexibility of EptA driven by an interdomain helix provides insights for enzyme–substrate recognition	5
Reverse-engineering method for XPCS studies of non-equilibrium dynamics	5
Persistence of atoms in molecules: there is room beyond electron densities	5
From formulation to structure: 3D electron diffraction for the structure solution of a new indomethacin polymorph from an amorphous solid dispersion	5
Electrostatic landscapes in crystal engineering: a new perspective on synthons	4
Cryo-EM at ACA 2022	4
Improved grain mapping by laboratory X-ray diffraction contrast tomography	4
Structural and biochemical insights into PsEst3, a new GHSR-type esterase obtained from Paenibacillus sp. R4	4
Scanning WAXS microscopy of regenerated cellulose fibers at mesoscopic resolution	4
Bone mineral properties and 3D orientation of human lamellar bone around cement lines and the Haversian system. Corrigendum	4
Quantifying magnetic anisotropy using X-ray and neutron diffraction	4
Multi-crystal native-SAD phasing at 5 keV with a helium environment	4
Water and 2,2,6,6-tetramethylpiperidine: an odd couple make a solid match	4
Refining perovskite structures to pair distribution function data using collective Glazer modes as a basis	4
Fixed-target pump–probe SFX: eliminating the scourge of light contamination	4
Submission of structural biology data for review purposes	4
Supramolecular structures of NiII and CuII with the sterically demanding Schiff base dyes driven by cooperative action of preagostic and other non-covalent interactions	4
Crystal structure of a MarR family protein from the psychrophilic bacterium Paenisporosarcina sp. TG-14 in complex with a lipid-like molecule	4
Classification of perovskite structural types with dynamical octahedral tilting	4
The Haemophilus influenzae HipBA toxin–antitoxin system adopts an unusual three-component regulatory mechanism	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
Symmetry of antiferroelectric crystals crystallized in polar point groups	4
Bridging length scales in hard materials with ultra-small angle X-ray scattering – a critical review	4
Dynamic correlations and possible diffusion pathway in the superionic conductor Cu2−x Se	4
Semiconductive 2D arrays of pancake-bonded oligomers of partially charged TCNQ radicals	4
Pink-beam serial femtosecond crystallography for accurate structure-factor determination at an X-ray free-electron laser	4
The structure of AcrIC9 revealing the putative inhibitory mechanism of AcrIC9 against the type IC CRISPR–Cas system	4
A deep learning solution for crystallographic structure determination	3
findMySequence: a neural-network-based approach for identification of unknown proteins in X-ray crystallography and cryo-EM	3
Facing the phase problem	3
A new era is emerging at scientific user facilities	3
Structure of MltG from Mycobacterium abscessus reveals structural plasticity between composed domains	3
Experimental evidence for the benefits of higher X-ray energies for macromolecular crystallography	3
Comparison of EMC and CM methods for orienting diffraction images in single-particle imaging experiments	3
Time-series analysis of rhenium(I) organometallic covalent binding to a model protein for drug development	3
Crystal engineering of ionic cocrystals comprising Na/K salts of hesperetin with hesperetin molecules and solubility modulation	3
Peptide bonds strike back	3
Small but mighty: the power of microcrystals in structural biology	3
MRC2020: improvements to Ximdisp and the MRC image-processing programs	3
Whither structural biologists?	3
Formation of ibrutinib solvates: so similar, yet so different	3
Solving molecular compounds from powder diffraction data: are results always reliable?	3

Going around the Kok cycle of the water oxidation reaction with femtosecond X-ray crystallography	3
Chaperone-mediated MHC-I peptide exchange in antigen presentation	3
Leucopterin, the white pigment in butterfly wings: structural analysis by PDF fit, FIDEL fit, Rietveld refinement, solid-state NMR and DFT-D	3
Quantitative analysis of the effect of radiation on mitochondria structure using coherent diffraction imaging with a clustering algorithm	3
Cryo-TEM simulations of amorphous radiation-sensitive samples using multislice wave propagation	3
Orthorhombic charge density wave on the tetragonal lattice of EuAl4	3
virusMED: an atlas of hotspots of viral proteins	3
Inhibition ofArenaviridaenucleoprotein exonuclease by bisphosphonate	3
High-throughput calculation screening for new silicon allotropes with monoclinic symmetry	3
Protein-to-structure pipeline for ambient-temperature in situ crystallography at VMXi	3
Structural analysis of nanocrystals by pair distribution function combining electron diffraction with crystal tilting	3
Geometrical prediction of cleavage planes in crystal structures	3
Comparative structural analyses of the NHL domains from the human E3 ligase TRIM–NHL family	3
Thinner than a knife's edge: 3D-printed liquid sheet jet technology for solution phase XFEL experiments	3
Crystallographic phase identifier of a convolutional self-attention neural network (CPICANN) on powder diffraction patterns	2
Angular X-ray cross-correlation analysis applied to the scattering data in 3D reciprocal space from a single crystal	2
Triosephosphate isomerase: the perfect enzyme, but how does it work?	2
Influence of modelling disorder on Hirshfeld atom refinement results of an organo-gold(I) compound	2
On interrogating electron microscopy images to discover proteins in the cell	2
Microsecond hydrodynamic interactions in dense colloidal dispersions probed at the European XFEL	2
Rapid and efficient room-temperature serial synchrotron crystallography using the CFEL TapeDrive	2
Natural strategies for creating non-equilibrium morphology with self-repairing capability towards rapid growth of excellent YBa2Cu3O7−δ crystals	2
Characterization of high-H2O2-tolerant bacterial cytochrome P450 CYP105D18: insights into papaverine N-oxidation	2
Phase quantification using deep neural network processing of XRD patterns	2
High-speed high-resolution data collection on a 200 keV cryo-TEM	2
Unusual shape-preserved pathway of a core-shell phase transition triggered by orientational disorder	2
Crystal structures of Aspergillus oryzae Rib2 deaminase: the functional mechanism involved in riboflavin biosynthesis	2
Structure and function relationship of formate dehydrogenases: an overview of recent progress	2
Predicting photoactivity in dithienylethene crystalline solids	2
C-SPAM: an open-source time-resolved specimen vitrification device with light-activated molecules	2
Kilohertz serial crystallography with the JUNGFRAU detector at a fourth-generation synchrotron source	2
Structure of ice VII with Hirshfeld atom refinement	2
The nature of π-hole interactions between iodide anions and quinoid rings in the crystalline state	2
What is isostructurality? Questions on the definition	2
Structural and biophysical aspects of L-asparaginases: a growing family with amazing diversity	2
A modified phase-retrieval algorithm to facilitate automatic de novo macromolecular structure determination in single-wavelength anomalous diffraction	2
Static and dynamic components of Debye–Waller coefficients in the novel cubic polymorph of low-temperature disordered Cu2ZnSnS4	2
Crossing length scales: X-ray approaches to studying the structure of biological materials	2
Formation and stabilization mechanism of mesoscale clusters in solution	2
Michaelis-like complex of SARS-CoV-2 main protease visualized by room-temperature X-ray crystallography	2
Tuneable local order in thermoelectric crystals	2
Binding structures of SERF1a with NT17-polyQ peptides of huntingtin exon 1 revealed by SEC-SWAXS, NMR and molecular simulation	2
Millisecond mix-and-quench crystallography (MMQX) enables time-resolved studies of PEPCK with remote data collection	2
AlphaFold and the future of structural biology	2
Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions	2
Microcrystals in structural biology: small samples, big insights	2
Towards pump–probe single-crystal XFEL refinements for small-unit-cell systems	2
Biophysical and structural study of La Crosse virus endonuclease inhibition for the development of new antiviral options	2
On the angular anisotropy of the randomly averaged magnetic neutron scattering cross section of nanoparticles	2
To bind, or not to bind, that is the question…	2
Investigation of the milling characteristics of different focused-ion-beam sources assessed by three-dimensional electron diffraction from crystal lamellae	2
Solving protein structures by combining structure prediction, molecular replacement and direct-methods-aided model completion	2