IUCrJ

Article	Citations
In situ serial crystallography facilitates 96-well plate structural analysis at low symmetry	71
Many locks to one key: N-acetylneuraminic acid binding to proteins	57
An advanced workflow for single-particle imaging with the limited data at an X-ray free-electron laser. Corrigendum	43
A new approach for serial electron diffraction data collection	38
Nanostructure and dynamics of N-truncated copper amyloid-β peptides from advanced X-ray absorption fine structure	37
Towards improved accuracy of Hirshfeld atom refinement with an alternative electron density partition	35
Spatiotemporal control of L-phenylalanine crystallization in microemulsion: the role of water in mediating molecular self-assembly	34
CSD Communications of the Cambridge Structural Database	30
Characterizing self-assembled structures made with magnetic Janus nanoparticles	28
Community recommendations on cryoEM data archiving and validation	26
AI-enhanced X-ray diffraction analysis: towards real-time mineral phase identification and quantification	26
Enhancing hydrogen positions in X-ray structures of transition metal hydride complexes with dynamic quantum crystallography	26
Maximizing completeness in single-crystal high-pressure diffraction experiments: phase transitions in 2°AP	24
3D-printed sheet jet for stable megahertz liquid sample delivery at X-ray free-electron lasers	23
Waterless structures in the Protein Data Bank	23
Locating hydrogen positions in the autunite mineral metatorbernite [Cu(UO2)2(PO4)2·8H2O]: a combined approach using neutron powder diffraction an	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	21
Peptide bonds revisited	20
UnitCell Tools, a package to determine unit-cell parameters from a single electron diffraction pattern	19
JINXED: just in time crystallization for easy structure determination of biological macromolecules	19
Instrumentation and methods for efficient time-resolved X-ray crystallography of biomolecular systems with sub-10 ms time resolution	18
Unravelling the components of diffuse scattering using deep learning	18
Insights into molecular recognition from the crystal structures of p-tert-butylcalix[6]arene complexed with different solvents	18

A new statistical metric for robust target detection in cryo-EM using 2D template matching	18
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	15
Development of a scalar-based geometric parameterization approach for the crystal structure landscape of dithienylethene-based crystalline solids	15
Conformation–aggregation interplay in the simplest aliphatic ethers probed under high pressure	15
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	14
Towards a new level of quantitative treatment of 3D electron diffraction data – in-pattern optical distortions	14
Data reduction in protein serial crystallography	14
FLEXR-MSA: electron-density map comparisons of sequence-diverse structures	14
Differences in thermal expansion and motion ability for herringbone and face-to-face π-stacked solids	14
Structure–property relations of a unique and systematic dataset of 19 isostructural multicomponent apremilast forms	14
Bone mineral properties and 3D orientation of human lamellar bone around cement lines and the Haversian system	14
Lipid transport across the mycobacterial cell envelope	14
The structure of Chlamydomonas LOV1 as revealed by time-resolved serial synchrotron crystallography	14
Design and implementation of suspended drop crystallization	14
Unity gives strength: combining Bertaut's and Belov's concepts and the formalism of aperiodic crystals to solve magnetic structures of unprecedented complexity	14
Photoinduced bidirectional mesophase transition in vesicles containing azobenzene amphiphiles	13
A predicted model-aided reconstruction algorithm for X-ray free-electron laser single-particle imaging	13
The dominant component of strong π-hole interactions: electrostatic attraction versus charge transfer	13
Towards the extraction of the crystal cell parameters from pair distribution function profiles	13
Revealing the early stages of carbamazepine crystallization by cryoTEM and 3D electron diffraction	13
A step towards 6D WAXD tensor tomography	13
Using high pressure to understand the behavior of organic molecular crystals	13
Complementarity of neutron, XFEL and synchrotron crystallography for defining the structures of metalloenzymes at room temperature	12
Structural dissection of two redox proteins from the shipworm symbiont Teredinibacter turnerae	12
Further adventures of the perovskite family	12
Structural characterization of TIR-domain signalosomes through a combination of structural biology approaches	11
Additive-driven microwave crystallization of tyramine polymorphs and salts: a quantum crystallography perspective	11
A novel X-ray diffraction approach to assess the crystallinity of regenerated cellulose fibers	11
Low-energy tetrahedral networks for carbon and silicon from (2+1)-regular bipartite-like graphs	11
Structure–property relationship of a complex photoluminescent arylacetylide-gold(I) compound. I: a pressure-induced phase transformation caught in the act	11
Accurate temperature dependence of structure factors of L-alanine and taurine for quantum crystallography	11
Going beyond ensemble average angular cross-correlation analysis	11
High-resolution single-particle cryo-EM of samples vitrified in boiling nitrogen	10
Real-space texture and pole-figure analysis using the 3D pair distribution function on a platinum thin film	10
Advancing dynamic quantum crystallography: enhanced models for accurate structures and thermodynamic properties	9
Using deep-learning predictions reveals a large number of register errors in PDB depositions	9
Crystal engineering in IUCrJ 2021: interactions, structures, properties	9
Linking solid-state phenomena via energy differences in `archetype crystal structures'	9
Understanding structural distortions in hybrid layered perovskites with the n = 1 Ruddlesden–Popper structure	9
Molecular basis of dimerization of lytic transglycosylase revealed by the crystal structure of MltA from Acinetobacter baumannii	9
New ligand-binding sites identified in the crystal structures of β-lactoglobulin complexes with desipramine	9
Using multiple computer-predicted structures as molecular replacement models: application to the antiviral mini-protein LCB2	9
Crystal structure of a bacterial photoactivated adenylate cyclase determined by serial femtosecond and serial synchrotron crystallography	9
IUCrJ launches electron crystallography section	9
Accelerating the discovery of new materials with deep learning	8
3D electron diffraction goes multipolar	8
Accounting for electron-beam-induced warping of molecular nanocrystals in MicroED structure determination	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
The nature of halogen bonding: insights from interacting quantum atoms and source function studies	8

Managing negative linear compressibility and thermal expansion through steric hindrance: a case study of 1,2-bis(4′-pyridyl)ethane cocrystals	8
Hirshfeld atom refinement and dynamical refinement of hexagonal ice structure from electron diffraction data	8
The curious case of proton migration under pressure in the malonic acid and 4,4′-bipyridine cocrystal	7
True molecular conformation and structure determination by three-dimensional electron diffraction of PAH by-products potentially useful for electronic applications	7
STEM SerialED: achieving high-resolution data for ab initio structure determination of beam-sensitive nanocrystalline materials	7
Pink beam crystallography demonstrated in SFX	7
Combining experiment and prediction to explore surface chemistry and dissolution	7
Comparison of side-chain dispersion in protein structures determined by cryo-EM and X-ray crystallography	7
SpeckleNN: a unified embedding for real-time speckle pattern classification in X-ray single-particle imaging with limited labeled examples	7
Coarse snapshots of oxygen-dissociation intermediates of a giant hemoglobin elucidated by determining the oxygen saturation in individual subunits in the crystalline state	7
Fourth-generation light sources	7
Commentary on `Facing the phase problem' by Wayne Hendrickson	7
Low-density preference of the ambient and high-pressure polymorphs of DL-menthol	7
Dynamic X-ray speckle-tracking imaging with high-accuracy phase retrieval based on deep learning	7
Making ripples in the comparison of calculated and experimental maps for real-space refinement and assessment by analytic modelling of local resolution	7
Orientational ordering and assembly of silica–nickel Janus particles in a magnetic field	6
Towards automating single-particle cryo-EM data acquisition	6
Structural transformations and stability of benzo[a]pyrene under high pressure	6
X-ray structure of the Rhodobacter sphaeroides reaction center with an M197 Phe→His substitution clarifies the properties of the mutant complex	6
Prism-based scanning X-ray microscopy	6
Efficient fitting of single-crystal diffuse scattering in interaction space: a mean-field approach	6
Femtosecond X-rays illuminate disordered states during the early stages of crystallization	6
Benchmarking predictive methods for small-angle X-ray scattering from atomic coordinates of proteins using maximum likelihood consensus data	6
Functional materials design: octahedral tilts in hybrid n = 1 Ruddlesden–Popper phases	6
Modelling fine-sliced three dimensional electron diffraction data with dynamical Bloch-wave simulations	6
Crystal structure of a constitutive active mutant of adenosine A2Areceptor	6
Reverse-engineering method for XPCS studies of non-equilibrium dynamics	6
Water and 2,2,6,6-tetramethylpiperidine: an odd couple make a solid match	5
The structure of AcrIC9 revealing the putative inhibitory mechanism of AcrIC9 against the type IC CRISPR–Cas system	5
Bone mineral properties and 3D orientation of human lamellar bone around cement lines and the Haversian system. Corrigendum	5
Novel starting points for fragment-based drug design against human heat-shock protein 90 identified using crystallographic fragment screening	5
Analysis of COF-300 synthesis: probing degradation processes and 3D electron diffraction structure	5
Crystal structure of a MarR family protein from the psychrophilic bacterium Paenisporosarcina sp. TG-14 in complex with a lipid-like molecule	5
Multi-crystal native-SAD phasing at 5 keV with a helium environment	5
Semiconductive 2D arrays of pancake-bonded oligomers of partially charged TCNQ radicals	5
Submission of structural biology data for review purposes	5
Electrostatic landscapes in crystal engineering: a new perspective on synthons	5
From formulation to structure: 3D electron diffraction for the structure solution of a new indomethacin polymorph from an amorphous solid dispersion	5
Damage before destruction? X-ray-induced changes in single-pulse serial femtosecond crystallography	5
Persistence of atoms in molecules: there is room beyond electron densities	5
In some cases more complicated approaches to refinement of macromolecular structures are not necessary	5
Quantifying magnetic anisotropy using X-ray and neutron diffraction	5
Classification of perovskite structural types with dynamical octahedral tilting	5
Structural and biochemical insights into PsEst3, a new GHSR-type esterase obtained from Paenibacillus sp. R4	5
A systematic study of the interplay between guest molecule structure and intermolecular interactions in crystalline sponges	5
High-resolution synchrotron X-ray study of icosahedrite, an icosahedral AlCuFe quasicrystal from the Khatyrka meteorite	5
Water: new aspect of hydrogen bonding in the solid state	5
Pink-beam serial femtosecond crystallography for accurate structure-factor determination at an X-ray free-electron laser	5
First high-resolution synchrotron X-ray study of icosahedrite, a natural quasicrystal from the Khatyrka meteorite	5
Facing the phase problem	4
findMySequence: a neural-network-based approach for identification of unknown proteins in X-ray crystallography and cryo-EM	4
Leucopterin, the white pigment in butterfly wings: structural analysis by PDF fit, FIDEL fit, Rietveld refinement, solid-state NMR and DFT-D	4
Inhibition ofArenaviridaenucleoprotein exonuclease by bisphosphonate	4
Crystal engineering of ionic cocrystals comprising Na/K salts of hesperetin with hesperetin molecules and solubility modulation	4
Small but mighty: the power of microcrystals in structural biology	4
Refining perovskite structures to pair distribution function data using collective Glazer modes as a basis	4
Dynamic correlations and possible diffusion pathway in the superionic conductor Cu2−x Se	4
Cryo-TEM simulations of amorphous radiation-sensitive samples using multislice wave propagation	4
Scanning WAXS microscopy of regenerated cellulose fibers at mesoscopic resolution	4
virusMED: an atlas of hotspots of viral proteins	4
A deep learning solution for crystallographic structure determination	4
Comparative structural analyses of the NHL domains from the human E3 ligase TRIM–NHL family	4
Quantitative analysis of the effect of radiation on mitochondria structure using coherent diffraction imaging with a clustering algorithm	4
Peptide bonds strike back	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
Simulating diffraction photographs based on molecular dynamics trajectories of a protein crystal: a new option to examine structure-solving strategies in protein crystallography	4
Thinner than a knife's edge: 3D-printed liquid sheet jet technology for solution phase XFEL experiments	4
Revisiting the co-crystal structure of a DNA glycosylase with photocaged substrate: a suitable time-resolved crystallography target?	4
Time-series analysis of rhenium(I) organometallic covalent binding to a model protein for drug development	4
MRC2020: improvements to Ximdisp and the MRC image-processing programs	4
Benchmarking quantum chemical methods with X-ray structures via structure-specific restraints	4
Orthorhombic charge density wave on the tetragonal lattice of EuAl4	4
Cryo-EM at ACA 2022	4
Fixed-target pump–probe SFX: eliminating the scourge of light contamination	4
The Haemophilus influenzae HipBA toxin–antitoxin system adopts an unusual three-component regulatory mechanism	4
Structure of ice VII with Hirshfeld atom refinement	3
Comparison of EMC and CM methods for orienting diffraction images in single-particle imaging experiments	3
Solving molecular compounds from powder diffraction data: are results always reliable?	3
Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions	3

Predicting photoactivity in dithienylethene crystalline solids	3
Protein-to-structure pipeline for ambient-temperature in situ crystallography at VMXi	3
On the flexibility of the multipole model refinement. A DFT benchmark study of the tetrakis(μ-acetato)diaquadicopper model system	3
On interrogating electron microscopy images to discover proteins in the cell	3
Structure of MltG from Mycobacterium abscessus reveals structural plasticity between composed domains	3
Kilohertz serial crystallography with the JUNGFRAU detector at a fourth-generation synchrotron source	3
Everything you always wanted to know about the Debye–Waller factor but were afraid to ask	3
The nature of π-hole interactions between iodide anions and quinoid rings in the crystalline state	3
Chaperone-mediated MHC-I peptide exchange in antigen presentation	3
Experimental evidence for the benefits of higher X-ray energies for macromolecular crystallography	3
Femtosecond X-ray cross-correlation analysis of disordered crystals forming in a supercooled atomic liquid	3
On the angular anisotropy of the randomly averaged magnetic neutron scattering cross section of nanoparticles	3
C-SPAM: an open-source time-resolved specimen vitrification device with light-activated molecules	3
Models of thermal motion in small-molecule crystallography	3
Influence of modelling disorder on Hirshfeld atom refinement results of an organo-gold(I) compound	3
High-throughput calculation screening for new silicon allotropes with monoclinic symmetry	3
Geometrical prediction of cleavage planes in crystal structures	3
Structural analysis of nanocrystals by pair distribution function combining electron diffraction with crystal tilting	3
A new era is emerging at scientific user facilities	3
Whither structural biologists?	3
Millisecond mix-and-quench crystallography (MMQX) enables time-resolved studies of PEPCK with remote data collection	3
Binding structures of SERF1a with NT17-polyQ peptides of huntingtin exon 1 revealed by SEC-SWAXS, NMR and molecular simulation	3
Structure and function relationship of formate dehydrogenases: an overview of recent progress	3
Natural strategies for creating non-equilibrium morphology with self-repairing capability towards rapid growth of excellent YBa2Cu3O7−δ crystals	3
AlphaFold and the future of structural biology	3
Formation of ibrutinib solvates: so similar, yet so different	3
Going around the Kok cycle of the water oxidation reaction with femtosecond X-ray crystallography	3