forthcoming articles
The following articles are a selection of those recently accepted for publication in IUCr journals.
![]() | Acta Crystallographica Section A Acta Crystallographica Section A FOUNDATIONS AND ADVANCES |
![]() | Acta Crystallographica Section B Acta Crystallographica Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS |
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Solvatomorphism in a series of copper(II) complexes with the 5-phenylimidazole/perchlorate system as ligands
The reactions of Cu(ClO4)2·6H2O and L′H in a variety of solvents have provided access to twelve solvatomorphs of the general formula [Cu(ClO4)2(LH)4]·xsolvent; the effect of the solvents on the packing of the complexes is critically discussed.
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Orientational and crystallographic relationships in thin films of yttrium orthoferrite on sapphire substrates
An algorithm is proposed for determining the orientational relationships and crystal unit-cell parameters of thin films using a laboratory X-ray diffractometer and stereographic projections. It is illustrated by the treatment of experimental data obtained for the yttrium orthoferrite YFeO3 films on the single crystalline sapphire (Al2O3) substrates.
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A comparative study of the effect of high-pressure and low temperature on the crystal structure of lithium xanthinate hydrate
Anisotropic structural changes in crystalline lithium xanthinate hydrate on cooling to 100 K and under compression to 5.3 GPa are compared. A phase transition at ∼4 GPa was observed.
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Supramolecular architectures in multicomponent crystals of imidazole-based drugs and trithiocyanuric acid
The structures of three distinct forms (cocrystal, salt and a hybrid cocrystal of salt) of multicomponent crystals of imidazole-based drugs (metronidazole, ketoconazole and miconazole) with trithiocyanuric acid as coformer are characterized. Their supramolecular architectures reflect the interplay between different molecular species.
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Assessment of the exchange-hole dipole moment dispersion correction for the energy ranking stage of the seventh crystal structure prediction blind test
Density-functional calculations using numerical atomic orbitals and the exchange-hole dipole moment dispersion model were applied to the energy ranking stage of the seventh crystal structure prediction blind test. This methodology gave successful predictions of the experimentally isolated polymorphs as being low in energy for three of the compounds considered, and for one additional compound upon inclusion of a vibrational free-energy correction.
![]() | Acta Crystallographica Section C Acta Crystallographica Section C STRUCTURAL CHEMISTRY |
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3-[(Benzo-1,3-dioxol-5-yl)amino]-4-methoxycyclobut-3-ene-1,2-dione: polymorphism and twinning of a precursor to an antimycobacterial squaramide
3-[(Benzo-1,3-dioxol-5-yl)amino]-4-methoxycyclobut-3-ene-1,2-dione forms concomitant polymorphs, namely, block-shaped crystals of a monoclinic form I (space group P21/c, Z = 8, Z′ = 2) and needle-shaped crystals of a triclinic form II (space group P
, Z = 4, Z′ = 2), the latter of which exhibits twinning by pseudomerohedry.
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Supramolecular interactions in cocrystals of benzoic acid derivatives with selective COX-2 inhibitor etoricoxib
The structures of three 1:1 cocrystal forms of etoricoxib (ETR) with benzoic acid, 4-fluorobenzoic acid and 4-nitrobenzoic acid were characterized by X-ray diffraction (single crystal and powder) and thermal differential scanning calorimetry–thermogravimetry techniques. Due to the influence of the different acids, ETR shows different conformations.
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Synthesis, spectroscopic and crystallographic characterization of various cymantrenyl thioethers [Mn{C5HxBry(SMe)z}(PPh3)(CO)2]
Several manganese complexes of the type [MnCp(PPh3)(CO)2] containing a cyclopentadienyl (Cp) ligand with one to five SMe substituents were prepared and studied by X-ray crystallography. In these structures, a few S⋯S and/or S⋯Br interactions occur, and these are sometimes of significant importance for the arrangement of the molecules in the crystal.
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Crystal structure and Hirshfeld surface analysis of two iHOFs based on CH⋯NC hydrogen bonding
One of the relatively weak intermolecular interactions is the CH⋯NC hydrogen-bonding interaction of multiple cyanide groups in pyridinium-functionalized building blocks. This provides an opportunity to design ionic hydrogen-bonded organic frameworks (iHOFs) triggered by template counter-ions with hierarchical self-assembly.
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Using cocrystals as a tool to study non-crystallizing molecules: crystal structure, Hirshfeld surface analysis and computational study of the 1:1 cocrystal of (E)-N-(3,4-difluorophenyl)-1-(pyridin-4-yl)methanimine and acetic acid
Using a cocrystal of a molecule that does not crystallize, we reveal that π–π interactions between aromatic rings are present with only two F atoms in the aromatic ring.
![]() | Acta Crystallographica Section D Acta Crystallographica Section D STRUCTURAL BIOLOGY |
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Managing macromolecular crystallographic data with a laboratory information management system
It is discussed how the metadata for the workflow from protein crystallization to the deposition of crystal structures can best be captured by using a dedicated but flexible laboratory information management system that can be either a standalone installation or a hosted service to mitigate the IT risks.
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![]() | Acta Crystallographica Section E Acta Crystallographica Section E CRYSTALLOGRAPHIC COMMUNICATIONS |
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Synthesis, structural studies and Hirshfeld surface analysis of 2-[(4-phenyl-1H-1,2,3-triazol-1-yl)methyl]pyridin-1-ium hexakis(nitrato-κ2O,O′)thorate
The complex 2-[(4-phenyl-1H-1,2,3-triazol-1-yl)methyl]pyridin-1-ium hexakis(nitrato-O,O′)thorate was synthesized from layered solutions of Th(NO3)4·5H2O and 2-[(4-phenyl-1H-1,2,3-triazol-1-yl)methyl]pyridine (L).
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Crystal structure of Staudtienic acid, a diterpenoid from Staudtia kamerunensis Warb. (Myristicaceae)
This work presents the crystal structure of a natural diterpenoid, Staudtienic acid, isolated from the stem bark of Staudtia kamerunensis Warb (Myristicaceae). This work confirmed the results previously obtained from NOE spectroscopy.
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Structural multiplicity in a multi-component solvated crystal of the antiretroviral protease inhibitor Lopinavir
The multi-component solvated Lopinavir crystal was prepared using evaporative methods. The crystal structure is unusual in that although Lopinavir was crystallized in ethylene glycol (ethane-1,2-diol) alone, the unit cell contains four different components, totalling 18 molecules. The stoichiometric ratio of this crystal is eight lopinavir molecules, two ethane-1,2-diol molecules, one (E)-ethene-1,2-diol (C2H4O2) and seven water molecules.
![]() | Acta Crystallographica Section F Acta Crystallographica Section F STRUCTURAL BIOLOGY COMMUNICATIONS |
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Preparing research samples for safe arrival at Centers and Facilities: recipes for successful experiments
Shipping of biomacromolecules to synchrotrons, cryoEM and sample-preparation facilities is often overlooked and has the potential to erase months and years of hard work. Here, guidelines and procedures are provided to ensure that samples arrive intact and safely to their destination.
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The impact of exchanging the light and heavy chains on the structures of bovine ultralong antibodies
Complementary-determining region 3 (CDR3) of the light chain interacts with the extended CDR3 of the paired heavy chain in bovine ultralong antibodies. Exchanging light chains between two different ultralong antibodies induced a small axial twist in the CDR3H β-ribbon stalk region; however, comparative crystallographic interface analysis indicates that the ultralong loops have flexibility and their positioning is affected by crystal packing.
![]() | Journal of Applied Crystallography Journal of Applied Crystallography |
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Exploring the X-ray optical device with nanostructures for improved spatial resolution in laboratory X-ray diffraction imaging
X-ray optical device with fine nanostructures was fabricated using an electrochemical approach. This contributed to improvement of spatial resolution as an optical element for X-ray diffraction imaging.
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Operando pair distribution function analysis of nanocrystalline functional materials: the case of TiO2-bronze nanocrystals in Li-ion battery electrodes
Demonstration of tools for operando pair distribution function analysis of nanocrystalline functional materials. The particular case being 3 nm TiO2-bronze nanocrystals as active electrode material in a Li-ion battery.
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DFT2FEFFIT: a DFT-based structural toolkit to analyze EXAFS spectra
This paper presents DFT2FEFFIT, an open-source Python-based software that regresses theoretical EXAFS spectra calculated from DFT structure models against experimental EXAFS spectra. DFT2FEFFIT could be of use for researchers involved in various fields of solid-state chemistry, physics and mineralogy.
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Determination of the degree of crystallinity of polyphenylene sulfide (PPS) composited with crystalline and noncrystalline fillers by applying the direct derivation method
A procedure for determining the degree of crystallography of composite materials has been developed, and its application to partially crystallized PPS samples, composited with CaCO3 as a crystalline filler and e-glass as a non-crystalline filler, is demonstrated. The inverse application of the direct derivation method for quantitative phase analysis is used to separate the halo pattern intensity into the non-crystalline part of the polymer and the non-crystalline filler.
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On the feasibility of time-resolved X-ray powder diffraction of macromolecules using laser-driven ultrafast X-ray sources
This article presents an investigation into the feasibility of X-ray powder diffraction of macromolecules with laser-driven X-ray sources, which may enable in-house sub-picosecond time-resolved structural studies of macromolecules.
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Subgradient-projection-based stable phase-retrieval algorithm for X-ray ptychography
This paper proposes a superior phase-retrieval algorithm for X-ray ptychography with almost the same computational efficiency as the conventional methods. It exploits an optimization technique, subgradient projection, which has an interesting property that means it can be expected to avoid yielding poor images.
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![]() | Journal of Synchrotron Radiation Journal of Synchrotron Radiation |
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TEMPUS, a Timepix4-based system for the event-based detection of X-rays
A full description of the TEMPUS system for photon science is given in this paper. The detector takes advantage of the new Timepix4 readout chip and, in particular, implement the use of the time-stamping mode for high resolution timing applications.
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BEATS: BEAmline for synchrotron X-ray microTomography at SESAME
The recently inaugurated beamline ID10-BEATS for hard X-ray full-field tomography at the SESAME synchrotron in Jordan is presented. The report illustrates the design, performance, and scientific applications of the beamline, which was developed within the European Horizon 2020 project BEAmline for Tomography at SESAME. The recently inaugurated beamline ID10-BEATS for hard X-ray full-field tomography at the SESAME synchrotron in Jordan is presented. The report illustrates the design, performance, and scientific applications of the beamline, which was developed within the European Horizon 2020 project BEAmline for Tomography at SESAME.
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StreamSAXS: a Python-based workflow platform for processing streaming SAXS/WAXS data
StreamSAXS has been developed as a Python-based desktop application within the SAXS/WAXS analysis system. It features a plug-in framework and seamless integration into large-scale acquisition systems for full-lifecycle data management.
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X-ray lens figure errors retrieved by deep learning from several beam intensity images
We demonstrate that a neural network trained with a few thousand simulations using random errors can predict accurately the lens error profile that accounts for all aberrations of a compound refractive lens in a synchrotron beamline.
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Bridging Length Scales in Hard Materials with Ultra-Small Angle X-ray Scattering – A Critical Review
This review examines the use of ultra-small angle X-ray scattering (USAXS), a nondestructive technique for analyzing the multi-scale microstructures of hard materials such as ceramics, metals, and composites. It discusses USAXS's principles, benefits, and challenges, along with its potential to advance materials development and optimize manufacturing processes, while also considering future enhancements through multimodal characterization and machine learning.
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In some cases more complicated approaches to refinement of macromolecular structures are not necessary
The manuscript `Modeling a unit cell: crystallographic refinement procedure using the biomolecular MD simulation platform Amber' presents a novel protein structure refinement method claimed to offer improvements over traditional techniques like Refmac5 and Phenix. Our re-evaluation suggests that while the new method provides improvements, traditional methods achieve comparable results with less computational effort.
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In situ serial crystallography facilitates 96-well plate for structural analysis at low symmetry
The determination of a challenging structure in the P1 space group, the lowest-symmetry possible, shows how our in situ serial crystallography approach expands the application of crystallization plates as a robust sample delivery method.
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Capturing the blue-light activated state of the Phot-LOV1 domain from Chlamydomonas reinhardtii using time-resolved serial synchrotron crystallography
CrLOV1 crystalline sample was optimized for serial crystallography. Time-resolved serial synchrotron crystallography provides high-resolution insights into structural changes of CrLOV1 from Δt = 2.5 ms up to Δt = 95 ms post-photoactivation, resolving the geometry of the thioether adduct and alteration of the C-terminal region implicated in the signal transduction.
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Fixed-target pump–probe SFX: eliminating the scourge of light contamination
Time-resolved serial femtosecond crystallography experiments can be performed with samples delivered on solid supports. Sample consumption is significantly reduced when compared with the popular crystal delivery via high-viscosity extrusion.
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Structure of Aquifex aeolicus lumazine synthase by cryo-electron microscopy to 1.42 Å resolution
A near-atomic resolution map was obtained for lumazine synthase while benchmarking a new microscope. At this resolution, waters, ligands and hydrogens were visible. A detailed outline of the methods used is presented that can employed for any single-particle cryo-EM experiment.
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Crystallographic phase identifier of a convolutional self-attention neural network (CPICANN) on powder diffraction patterns
The development of CPICANN, a novel convolutional self-attention neural network, represents a groundbreaking approach in materials informatics. By leveraging the convolutional self-attention mechanism, CPICANN automates and significantly enhances the efficiency of crystal phase identification from whole X-ray powder diffraction patterns, marking a substantial advancement over traditional time-consuming methods.
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Many locks to one key: N-acetylneuraminic acid binding to proteins
In structural biology, the analogy of a key (ligand) fitting a lock (protein) is commonly used to describe the binding process. In this context, we illustrate the evolutionary development of diverse locks that exhibit specific binding to a shared key: Neu5Ac. The intricate specificity of the interaction between various locks and the common key (Neu5Ac) is explored in our review.
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Bridging the microscopic divide: a comprehensive overview of micro-crystallization and in vivo crystallography
The 26th IUCr congress held in Melbourne brought discussions on micro-crystallization and in vivo crystallography within structural biology to the forefront, highlighting innovative approaches and collaborative efforts to advance macromolecular research.
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