IUCrJ

Article	Citations
Crystal structures of SARS-CoV-2 ADP-ribose phosphatase: from the apo form to ligand complexes	82
Electron-event representation data enable efficient cryoEM file storage with full preservation of spatial and temporal resolution	73
Bond-length distributions for ions bonded to oxygen: results for the transition metals and quantification of the factors underlying bond-length variation in inorganic solids	60
Observation of substrate diffusion and ligand binding in enzyme crystals using high-repetition-rate mix-and-inject serial crystallography	47
Room-temperature X-ray crystallography reveals the oxidation and reactivity of cysteine residues in SARS-CoV-2 3CL Mpro: insights into enzyme mechanism and drug design	47
Continuous flexibility analysis of SARS-CoV-2 spike prefusion structures	36
findMySequence: a neural-network-based approach for identification of unknown proteins in X-ray crystallography and cryo-EM	35
Structural chemistry of layered lead halide perovskites containing single octahedral layers	32
Complex imaging of phase domains by deep neural networks	27
1.8 Å resolution structure of β-galactosidase with a 200 kV CRYO ARM electron microscope	27
Enhancing the signal-to-noise ratio and generating contrast for cryo-EM images with convolutional neural networks	25
Capturing structural changes of the S1 to S2 transition of photosystem II using time-resolved serial femtosecond crystallography	24
Advances in long-wavelength native phasing at X-ray free-electron lasers	24
A simple model for vacancy order and disorder in defective half-Heusler systems	24
Structural definition of polyspecific compensatory ligand recognition by P-glycoprotein	23
On the accuracy and precision of X-ray and neutron diffraction results as a function of resolution and the electron density model	23
Structural and biophysical aspects of L-asparaginases: a growing family with amazing diversity	23
Michaelis-like complex of SARS-CoV-2 main protease visualized by room-temperature X-ray crystallography	23
REGALS: a general method to deconvolve X-ray scattering data from evolving mixtures	23
Cryo-TEM simulations of amorphous radiation-sensitive samples using multislice wave propagation	22
Hirshfeld atom like refinement with alternative electron density partitions	21
High-speed high-resolution data collection on a 200 keV cryo-TEM	20
The temperature-dependent conformational ensemble of SARS-CoV-2 main protease (Mpro)	20
BraggNN: fast X-ray Bragg peak analysis using deep learning	20
Crystal structure and interaction studies of human DHTKD1 provide insight into a mitochondrial megacomplex in lysine catabolism	19

Protein–lipid architecture of a cholinergic postsynaptic membrane	19
A self-supervised workflow for particle picking in cryo-EM	19
Crystallographic models of SARS-CoV-2 3CLpro: in-depth assessment of structure quality and validation	19
Paired refinement under the control ofPAIREF	18
Local and long-range atomic/magnetic structure of non-stoichiometric spinel iron oxide nanocrystallites	18
High-resolution single-particle cryo-EM of samples vitrified in boiling nitrogen	18
Molecular conformational evolution mechanism during nucleation of crystals in solution	17
Quaternary and quinary molecular solids based on structural inequivalence and combinatorial approaches: 2-nitroresorcinol and 4,6-dichlororesorcinol	16
Fully automated multi-grid cryoEM screening using Smart Leginon	15
Harnessing the power of an X-ray laser for serial crystallography of membrane proteins crystallized in lipidic cubic phase	15
Nanosecond X-ray photon correlation spectroscopy using pulse time structure of a storage-ring source	15
The data universe of structural biology	15
New zeolite-like RUB-5 and its related hydrous layer silicate RUB-6 structurally characterized by electron microscopy	15
Sensitive imaging of intact microvessels in vivo with synchrotron radiation	15
Cryo-EM structure of a thermostable bacterial nanocompartment	14
Devitrification reduces beam-induced movement in cryo-EM	14
Rapid and efficient room-temperature serial synchrotron crystallography using the CFEL TapeDrive	14
An advanced workflow for single-particle imaging with the limited data at an X-ray free-electron laser	14
Deep neural networks in real-time coherent diffraction imaging	14
Structural biology in the time of COVID-19: perspectives on methods and milestones	14
Crystal structure of the NS3-like helicase from Alongshan virus	14
Microsecond hydrodynamic interactions in dense colloidal dispersions probed at the European XFEL	14
Exploiting prior knowledge about biological macromolecules in cryo-EM structure determination	14
Discerning best practices in XFEL-based biological crystallography – standards for nonstandard experiments	14
Unveiling the self-association and desolvation in crystal nucleation	14
Distinct pathways of solid-to-solid phase transitions induced by defects: the case of DL-methionine	13
Enhancing deep-learning training for phase identification in powder X-ray diffractograms	13
High-resolution cryo-EM using beam-image shift at 200 keV	13
Structural plasticity of the selectivity filter in a nonselective ion channel	13
Assessing the JEOL CRYO ARM 300 for high-throughput automated single-particle cryo-EM in a multiuser environment	13
Anaerobic fixed-target serial crystallography	12
Improved grain mapping by laboratory X-ray diffraction contrast tomography	12
Revealing the early stages of carbamazepine crystallization by cryoTEM and 3D electron diffraction	12
Millisecond time-resolved serial oscillation crystallography of a blue-light photoreceptor at a synchrotron	12
Functionalization of the BCL6 BTB domain into a noncovalent crystallization chaperone	12
Changes in active-site geometry on X-ray photoreduction of a lytic polysaccharide monooxygenase active-site copper and saccharide binding	11
Evaluation of crystal quality of thin protein crystals based on the dynamical theory of X-ray diffraction	11
Crystal forms in pharmaceutical applications: olanzapine, a gift to crystal chemistry that keeps on giving	11
Pink-beam serial femtosecond crystallography for accurate structure-factor determination at an X-ray free-electron laser	11
Machine learning deciphers structural features of RNA duplexes measured with solution X-ray scattering	11
Structural insights into the regulation of SigB activity by RsbV and RsbW	11
Gold Standard for macromolecular crystallography diffraction data	11
Bone mineral properties and 3D orientation of human lamellar bone around cement lines and the Haversian system	11
Orthorhombic charge density wave on the tetragonal lattice of EuAl4	11
Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions	10
MicroED: conception, practice and future opportunities	10
Competitive cocrystallization and its application in the separation of flavonoids	10
Fixed-target serial femtosecond crystallography using in cellulo grown microcrystals	10
Re-examining the crystal structure behaviour of nitrogen and methane	10
Water: new aspect of hydrogen bonding in the solid state	10

Molecular-replacement phasing using predicted protein structures from AWSEM-Suite	10
Neutron sub-micrometre tomography from scattering data	10
Deep learning enables the atomic structure determination of the Fanconi Anemia core complex from cryoEM	10
Accurate lattice parameters from 3D electron diffraction data. I. Optical distortions	10
Crystal structure of death-associated protein kinase 1 in complex with the dietary compound resveratrol	10
Molecular determinants of vascular transport of dexamethasone in COVID-19 therapy	10
Structural insights into the substrate-binding proteins Mce1A and Mce4A from Mycobacterium tuberculosis	10
Use of additives to regulate solute aggregation and direct conformational polymorph nucleation of pimelic acid	10
General method to calculate the elastic deformation and X-ray diffraction properties of bent crystal wafers	9
Crystal structure of a constitutive active mutant of adenosine A2Areceptor	9
Approximating deformation fields for the analysis of continuous heterogeneity of biological macromolecules by 3D Zernike polynomials	9
The susceptibility of disulfide bonds towards radiation damage may be explained by S...O interactions	9
Reduction of dislocations in α-Ga2O3 epilayers grown by halide vapor-phase epitaxy on a conical frustum-patterned sapphire substrate	9
Relativistic Hirshfeld atom refinement of an organo-gold(I) compound	9
The structure of kaliophilite KAlSiO4, a long-lasting crystallographic problem	9
Unsupervised learning approaches to characterizing heterogeneous samples using X-ray single-particle imaging	9
Reliable cryo-EM resolution estimation with modified Fourier shell correlation	9
Photocrystallographic and spectroscopic studies of a model (N,N,O)-donor square-planar nickel(II) nitro complex: in search of high-conversion and stable photoswitchable materials	9
CSD Communications of the Cambridge Structural Database	9
Atomic structures determined from digitally defined nanocrystalline regions	8
Synchrotron total-scattering data applicable to dual-space structural analysis	8
Charge density studies of multicentre two-electron bonding of an anion radical at non-ambient temperature and pressure	8
Structure-based screening of binding affinities via small-angle X-ray scattering	8
An automated platform for in situ serial crystallography at room temperature	8
The structure of a potassium-selective ion channel reveals a hydrophobic gate regulating ion permeation	8
On modelling disordered crystal structures through restraints from molecule-in-cluster computations, and distinguishing static and dynamic disorder	8
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	8
Hydrogen disorder in kaatialaite Fe[AsO2(OH)2]5H2O from Jáchymov, Czech Republic: determination from low-temperature 3D electron diffraction	8
COVID-19 and cryo-EM	8
Crystal structure and magnetism in theS= 1/2 spin dimer compound NaCu2VP2O10	8
Learning to automate cryo-electron microscopy data collection with Ptolemy	8
UnitCell Tools, a package to determine unit-cell parameters from a single electron diffraction pattern	8
Beyond integration: modeling every pixel to obtain better structure factors from stills	8
Tuneable local order in thermoelectric crystals	8
Decellularized pericardium tissues at increasing glucose, galactose and ribose concentrations and at different time points studied using scanning X-ray microscopy	7
Structural insights into the effect of active-site mutation on the catalytic mechanism of carbonic anhydrase	7
Fragmentation and transferability in Hirshfeld atom refinement	7
Millisecond mix-and-quench crystallography (MMQX) enables time-resolved studies of PEPCK with remote data collection	7
Distortions, deviations and alternative facts: reliability in crystallography	7
Crystal structure determination of a lifelong biopersistent asbestos fibre using single-crystal synchrotron X-ray micro-diffraction	7
Organism-specific differences in the binding of ketoprofen to serum albumin	7
Explainable machine learning for materials discovery: predicting the potentially formable Nd–Fe–B crystal structures and extracting the structure–stability relationship	7
Structural basis of self-assembly in the lipid-binding domain of mycobacterial polar growth factor Wag31	7
Novel approaches for the lipid sponge phase crystallization of the Rhodobacter sphaeroides photosynthetic reaction center	6
Induced DNA bending by unique dimerization of HigA antitoxin	6
Slow protein dynamics probed by time-resolved oscillation crystallography at room temperature	6
Experimental evidence for the benefits of higher X-ray energies for macromolecular crystallography	6
Whither structural biologists?	6
Template design based on molecular and crystal structure similarity to regulate conformational polymorphism nucleation: the case of α,ω-alkanedicarboxylic acids	6
Crystallography relevant to Mars and Galilean icy moons: crystal behavior of kieserite-type monohydrate sulfates at extraterrestrial conditions down to 15 K	6
Crystal engineering in IUCrJ: from `the' crystal structure to `a' crystal structure	6
Fast and accurate defocus modulation for improved tunability of cryo-EM experiments	6
Strong hydrogen bonding in a dense hydrous magnesium silicate discovered by neutron Laue diffraction	6
Differences in thermal expansion and motion ability for herringbone and face-to-face π-stacked solids	6
Neutron structures of Leishmania mexicana triosephosphate isomerase in complex with reaction-intermediate mimics shed light on the proton-shuttling steps	6
Towards pump–probe single-crystal XFEL refinements for small-unit-cell systems	6
Complementarity of neutron, XFEL and synchrotron crystallography for defining the structures of metalloenzymes at room temperature	6
Analytic modeling of inhomogeneous-resolution maps in cryo-electron microscopy and crystallography	6
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	6
Influence of modelling disorder on Hirshfeld atom refinement results of an organo-gold(I) compound	5
Conformational flexibility of EptA driven by an interdomain helix provides insights for enzyme–substrate recognition	5
A general method for directly phasing diffraction data from high-solvent-content protein crystals	5
Static and dynamic components of Debye–Waller coefficients in the novel cubic polymorph of low-temperature disordered Cu2ZnSnS4	5
Scanning electron microscopy as a method for sample visualization in protein X-ray crystallography	5
Facing the phase problem	5
The spontaneous self-assembly of a molecular water pipe in 3D space	5
Structures of substrate- and product-bound forms of a multi-domain copper nitrite reductase shed light on the role of domain tethering in protein complexes	5
A structural study of TatD from Staphylococcus aureus elucidates a putative DNA-binding mode of a Mg2+-dependent nuclease	5
Classification of perovskite structural types with dynamical octahedral tilting	5
X-ray structure of the Rhodobacter sphaeroides reaction center with an M197 Phe→His substitution clarifies the properties of the mutant complex	5
Manganese-doping enhanced local heterogeneity and piezoelectric properties in potassium tantalate niobate single crystals	5
Modelling fine-sliced three dimensional electron diffraction data with dynamical Bloch-wave simulations	5
Deep learning for improving non-destructive grain mapping in 3D	5
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	5
Nitrosonium nitrate (NO+NO3 −) structure solution using in situ single-crystal X-ray diffraction in a diamond anvil cell	5
Shock-synthesized quasicrystals	5
Unraveling the magnetic softness in Fe–Ni–B-based nanocrystalline material by magnetic small-angle neutron scattering	5
Reverse-engineering method for XPCS studies of non-equilibrium dynamics	5
`Cryo-EM': electron cryomicroscopy, cryo electron microscopy or something else?	5
virusMED: an atlas of hotspots of viral proteins	5

Orientational mapping of minerals in Pierre shale using X-ray diffraction tensor tomography	5
TRPV1 and Piezo: the 2021 Nobel Prize in Physiology or Medicine	5
Characterization of high-H2O2-tolerant bacterial cytochrome P450 CYP105D18: insights into papaverine N-oxidation	5
Rapid response to emerging biomedical challenges and threats	5
Structures of the germline-specific Deadhead and thioredoxin T proteins from Drosophila melanogaster reveal unique features among thioredoxins	4
Geometrical prediction of cleavage planes in crystal structures	4
Structural insights into protein folding, stability and activity using in vivo perdeuteration of hen egg-white lysozyme	4
Putative hexameric glycosyltransferase functional unit revealed by the crystal structure of Acinetobacter baumannii MurG	4
Detection and characterization of folded-chain clusters in the structured melt of isotactic polypropylene	4
Micro-structured polymer fixed targets for serial crystallography at synchrotrons and XFELs	4
Tracing electron density changes in langbeinite under pressure	4
The nature of π-hole interactions between iodide anions and quinoid rings in the crystalline state	4
Structural and functional analysis of the Klebsiella pneumoniae MazEF toxin–antitoxin system	4
Stochastic hydration of a high-nitrogen-content molecular compound recrystallized under pressure	4
Theoretical and experimental investigation of protein crystal nucleation in pores and crevices	4
Comparative structural analyses of the NHL domains from the human E3 ligase TRIM–NHL family	4
Comparison of side-chain dispersion in protein structures determined by cryo-EM and X-ray crystallography	4
Cortisone and cortisol break hydrogen-bonding rules to make a drug–prodrug solid solution	4
Maximizing completeness in single-crystal high-pressure diffraction experiments: phase transitions in 2°AP	4
Refinement of anomalous dispersion correction parameters in single-crystal structure determinations	4
Modeling a unit cell: crystallographic refinement procedure using the biomolecular MD simulation platform Amber	4
High-throughput calculation screening for new silicon allotropes with monoclinic symmetry	4
Quantitative analysis of diffuse electron scattering in the lithium-ion battery cathode material Li1.2Ni0.13Mn0.54Co0.13O2	4
Fourth-generation light sources	4
A decagonal quasicrystal with rhombic and hexagonal tiles decorated with icosahedral structural units	4
Whole pair distribution function modeling: the bridging of Bragg and Debye scattering theories	4
Serial small- and wide-angle X-ray scattering with laboratory sources	4
Insights into molecular recognition from the crystal structures of p-tert-butylcalix[6]arene complexed with different solvents	3
Time scale of glycation in collagen of bovine pericardium-derived bio-tissues	3
Crystal structure prediction: achievements and opportunities	3
Submission of structural biology data for review purposes	3
The benefits of Cu Kβ radiation for the single-crystal X-ray structure determination of crystalline sponges	3
Multi-crystal native-SAD phasing at 5 keV with a helium environment	3
Experimental phasing with vanadium and application to nucleotide-binding membrane proteins	3
STEM SerialED: achieving high-resolution data for ab initio structure determination of beam-sensitive nanocrystalline materials	3
Increasing complexity: structural equivalence and combinatorial approaches to preparation of high order cocrystals	3
JINXED: just in time crystallization for easy structure determination of biological macromolecules	3
New ligand-binding sites identified in the crystal structures of β-lactoglobulin complexes with desipramine	3
The Haemophilus influenzae HipBA toxin–antitoxin system adopts an unusual three-component regulatory mechanism	3
Visualizing an unseen enemy; mobilizing structural biology to counter COVID-19	3
AlphaFold and the future of structural biology	3
Protein-to-structure pipeline for ambient-temperature in situ crystallography at VMXi	3
Negative linear compressibility in Se at ultra-high pressure above 120 GPa	3
Unusual shape-preserved pathway of a core-shell phase transition triggered by orientational disorder	3
Formation and stabilization mechanism of mesoscale clusters in solution	3
Structural insights into the histidine-containing phosphotransfer protein and receiver domain of sensor histidine kinase suggest a complex model in the two-component regulatory system inPseudomonas	3
Simulating diffraction photographs based on molecular dynamics trajectories of a protein crystal: a new option to examine structure-solving strategies in protein crystallography	3
Coherent crystal branches: the impact of tetragonal symmetry on the 2D confined polymer nanostructure	3
Structure and function relationship of formate dehydrogenases: an overview of recent progress	3
Epitaxial intergrowths and local oxide relaxations in natural bixbyite Fe2−x Mn x O3	3
Kilohertz serial crystallography with the JUNGFRAU detector at a fourth-generation synchrotron source	3
Design and implementation of suspended drop crystallization	3
Insight into the structure of decagonite – the extraterrestrial decagonal quasicrystal	3