forthcoming articles

The following articles are a selection of those recently accepted for publication in IUCr journals.

IUCrJ
Accepted 17 July 2018

Response to comment on 'Hydrogen bonds in crystalline D-alanine: diffraction and spectroscopic evidence for differences between enantiomers'


Accepted 11 July 2018

Twist and turn: a revised structural view on the unpaired bubble of class II cyclo­butane pyrimidine dimer photolyase in complex with damaged DNA

Co-crystallization with its natural, phosphodiester-linked substrate combined with exhaustive computational analysis reveals how photolyases stabilize and lock the DNA unpaired bubble resulting from cyclobutane pyrimidine dimer binding and subsequent flip-out.

Accepted 11 July 2018

Controlled usage of H/D-exchange to circumvent concomitant polymorphs of ROY

Deuteration of ROY at its amine function allows to circumvent concomitant polymorphs and to obtain exclusively the yellow Y-polymorph of d1-ROY.

Accepted 26 June 2018

De novo protein structure determination by heavy-atom soaking in lipidic cubic phase and SIRAS phasing using serial synchrotron crystallography

Lipid cubic phase supplemented with mercury was used to create a heavy-atom derivative of microcrystals for direct SIRAS phasing using serial millisecond crystallography.

Accepted 22 June 2018

The hydro­carbon-bearing clathrasil chibaite and its host–guest structure at low temperature

Chibaite, a natural clathrasil with an MTN-type framework and mainly hydrocarbon guest molecules was investigated using single-crystal X-ray diffraction and Raman spectroscopy in order to describe the crystal structure under ambient conditions and temperatures as low as 100 K.

Accepted 20 June 2018

Solving protein structure from sparse serial microcrystal diffraction data at a storage-ring synchrotron source

This work develops an analysis approach that can solve protein structures from data frames whose signals are too weak to be indexed. The approach is demonstrated on a serial microcrystallography data set collected at a storage-ring synchrotron source.

Accepted 6 June 2018

Rapid sample delivery for megahertz serial crystallography at X-ray FELs

Sample delivery is a major challenge to performing serial crystallography experiments at upcoming high-repetition-rate X-ray free-electron lasers. The feasibility of using gas-driven liquid jets for this purpose at the FLASH facility in Hamburg has been studied.

Accepted 4 June 2018

Do the basic crystal chemistry principles agree with a plethora of recent quantum chemistry data?

Electron descriptors such as bond order and electron density at the bond critical point are key quantities in establishing the characterization of chemical bonding. This paper analyzes a plethora of quantum chemistry data available in the literature to confirm exponential correlations between these electron descriptors and the interatomic distances for any type of chemical bond. This is particularly relevant for extending the crystal chemistry bond order conservation principle to systems with delocalized electrons.

Accepted 27 May 2018

Double role of metalloporphyrins in catalytic bioinspired supramolecular metal–organic frameworks (SMOFs)

Bioinspired metalloporphyrin-based supramolecular MOFs have been successfully tested for heterogeneous catalytic applications.

Accepted 16 May 2018

Comments on `Hydrogen bonds in crystalline D-alanine: diffraction and spectroscopic evidence for differences between enantiomers'

The recent claim of structural differences between alanine enantiomers in the solid state is critically discussed.

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Journal logoActa Crystallographica Section A
Acta Crystallographica
Section A
FOUNDATIONS AND ADVANCES

Accepted 7 July 2018

An algebraic approach to cooperative rotations in networks of interconnected rigid units

This article presents an algebraic approach to the analysis of cooperative rotations in networks of interconnected rigid units wherein the geometric constraints of connectedness reduce, in the small rotation-angle limit, to a homogeneous linear system of equations. The approach is illustrated by application to perovskites, to quartz, and to the hexagonal and tetragonal tungsten bronzes.

Accepted 27 June 2018

Application of differential resonant high-energy X-ray diffraction to three-dimensional structure studies of nanosized materials: A case study of Pt-Pd nanoalloy catalysts

Resonant high-energy X-ray diffraction as a tool to study the structure of materials with limited structural coherence

Accepted 15 June 2018

Measuring stress-induced martensite microstructures using far-field high-energy diffraction microscopy

A forward model algorithm is presented to analyze far-field high-energy diffraction microscopy (ff-HEDM) data sets for materials undergoing martensitic transformation, such as shape memory alloys. This approach is demonstrated on three single- and near-single-crystal NiTi data sets. The results demonstrate a new ability to identify martensite microstructures using ff-HEDM, as well as a need for improvements to the widely accepted maximum work criterion applied to the crystallographic theory of martensite for materials that do not strictly adhere to the fundamental assumptions of that theory.

Accepted 26 May 2018

Explicit construction of the Voronoi and Delaunay cells of W(An) and W(Dn) lattices and their facets

Voronoi and Delaunay (Delone) cells of the root and weight lattices of the Coxeter–Weyl groups W(An) and W(Dn) are constructed. The face-centred cubic and body-centred cubic lattices are obtained in this context.

Accepted 21 May 2018

Estimating the structure factors in X-ray diffraction

The meaning of the structure factor and how it impacts on the determination of structures are reassessed. A route to obtaining the structure factors is presented for several data collection methods and crystal qualities.

Accepted 20 May 2018

Structure evolution of h.c.p./c.c.p. metal oxide interfaces in solid-state reactions

The atomic structure of Al2O3/MgAl2O4 interfaces at different growth stages is revealed by scanning transmission electron microscopy. Partial dislocations in the hexagonal close-packed/cubic close-packed oxygen sublattices become increasingly dominant as the growth proceeds, suggesting a dislocation glide mechanism in the late growth stage.
Journal logoActa Crystallographica Section B
Acta Crystallographica
Section B
STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

Accepted 9 July 2018

The puzzling structure of Cu5FeS4 (bornite) at low temperature

Although the positions of cations in bornite has been studied thoroughly, there is still a lack of definitive proof on the iron ordering. Comparison between high-resolution diffraction data and EXAFS strongly suggests that preferred location of iron is on two specific sites. Moreover, the high-resolution X-ray powder diffraction revealed that a low-temperature first transition occurs towards a even more puzzling structure, studied on the basis of the room-temperature structure.

Accepted 5 July 2018

Compositionally induced phase transitions and symmetry relations between space groups in the layered system FeIn1−xYxGe2O7

Symmetry relations between space groups for an arrangement before and after a transition in the thortveitite structure were used to build structural models for compositionally induced phase transitions.

Accepted 1 June 2018

Similarities and differences in the crystal packing of halogen-substituted indole derivatives

The crystal structures of newly synthesized halogenated indoles bring out the essential similarity and differences in intermolecular interactions in the solid state. The roles of N—H⋯π and C—H⋯π interactions establish the key role of such interactions in modulating the crystal packing; their significance is established from both energetics from the PIXEL method and topological analysis of the electron density from quantum theory of atoms in molecules (QTAIM).
Journal logoActa Crystallographica Section C
Acta Crystallographica
Section C
STRUCTURAL CHEMISTRY

Accepted 16 July 2018

Synthesis, crystal structure and topological analysis of a three-dimensional polymeric network based on zinc(II), the potassium ion and 5-sulfo­benzene-1,3-di­carboxyl­ate (SIP)

A three-dimensional zinc(II) coordination polymer was synthetized using 5-sulfo­benzene-1,3-di­carboxyl­ate (5-sulfoisophthalic acid) monosodium salt, KOH and the Zn2+ ion. The topological analyses revealed that K—O inter­actions form a two-dimensional network and the coordination of the zinc(II) ions gives rise to a three-dimensional network.

Accepted 10 July 2018

Thermal stability of the layered modification of Cu0.5ZrTe2 in the temperature range 25–900°C

The thermal stability of the layered modification of the polycrystalline compound Cu0.5ZrTe2, synthesized at room temperature, has been studied in the temperature range 25–900°C. In-situ time-resolved synchrotron X-ray diffraction experiments showed that the crystal structure is ruled by the copper occupation of the octa­hedral and tetra­hedral sites in the ZrTe2 inter­layer space.

Accepted 9 July 2018

A first Mn member in the struvite morphotropic series, CsMn(H2O)6(PO4): hydro­thermal synthesis, crystal structure and inter­connections within the family of related phosphates

The first Mn member of the struvite morphotropic series, CsMn(H2O)6(PO4), has been synthesized hydro­thermally and its hexa­gonal crystal structure was determined. It is shown that the size of the A+ ionic radius within the morphotropic series AM(H2O)6(XO4) affects the type of crystal structure and the values of the unit-cell parameters. Structural relationships with Na(H2O)Mg(H2O)6(PO4) and the mineral hazenite, KNa(H2O)2Mg2(H2O)12(PO4)2, are discussed.

Accepted 6 July 2018

Synthesis and crystal structure of an M4L6 tetra­hedral cage with outward-facing pockets from a substituted pyrazol­yl–pyridine ligand

A new Co4L6 tetra­hedral cage constructed from a substituted pyrazol­yl–pyridine ligand has been synthesized and structurally characterized. The [Co4L6\subsetClO4]7+ cage exhibits outward-facing pockets at each corner of the tetra­hedron.

Accepted 28 June 2018

A novel two-dimensional layered Cu2+ complex based on Dawson-like [H3BiW18O60]6−: synthesis, structure and magnetic properties

A two-dimensional complex based on the Dawson-like tungstobismuthate as a tetra­dentate ligand, i.e. (enH)2[{Cu(2,2′-bipy)(en)}24-H3BiW18O60)]·5.5H2O, has been synthesized hydro­thermally and structurally characterized, and its electrochemical and magnetic properties have been studied.

Accepted 25 June 2018

Design of two series of 1:1 cocrystals involving 4-amino-5-chloro-2,6-di­methyl­pyrimidine and carb­oxy­lic acids

Two series of ten cocrystals involving 4-amino-5-chloro-2,6-di­methyl­pyrimidine with various carb­oxy­lic acids have been prepared and characterized by single-crystal X-ray diffraction.

Accepted 18 June 2018

Synthesis and structural characterization of tube-type tetra­deca­vanadates

By controlling the hydrogen-bonding inter­actions between ammonium cations and polyoxometalates, structure conversion from anion-incorporated bowl-type dodeca­vanadates to tube-type structures was achieved.

Accepted 4 June 2018

Effect of the ammonium ion on proton conduction in porous ionic crystals based on Keggin-type silicododeca­tungstate

A porous ionic crystal based on Keggin-type silicododeca­tungstate with ammonium ions shows high proton conductivity and low activation energy under high relative humidity, showing that protons migrate efficiently via rearrangement of the hydrogen-bonding network formed by the NH4+ cations and the waters of crystallization.

Accepted 11 May 2018

pH-induced phase transition and crystallization of soft-oxometalates (SOMs) into polyoxometalates (POMs): a study on crystallization from colloids

Phase transition of colloidal {TEA–MoOx} SOM to crystalline {K·β-Mo8} POM depicting the pre-existence of the SOM phase in the crystallization of POMs.

Accepted 27 April 2018

An unprecedented Zr-containing polyoxometalate tetra­mer with mixed trilacunary/dilacunary Keggin-type polyoxotungstate units

A novel zirconium(IV)-substituted polyoxotungstate tetra­mer has been synthesized and structurally characterized. The tetra­mer polyoxoanion consists of two dilacunary Keggin-type germanotungstate units and two trilacunary Keggin-type phospho­tungstate fragments.

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Journal logoActa Crystallographica Section D
Acta Crystallographica
Section D
STRUCTURAL BIOLOGY

Accepted 18 July 2018

Co-crystallization of human inositol monophosphatase with the lithium mimetic L-690,330

Crystal structure of human inositol monophosphatase in complex with the substrate-based inhibitor L-690,330 is reported.

Accepted 16 July 2018

Resolving polymorphs and radiation-driven effects in microcrystals using fixed-target serial synchrotron crystallography

We have determined multiple dose-dependent room temperature structures of copper nitrite reductase from microcrystals in a single silicon nitride fixed target chip. We describe separation of crystal polymorphs into distinct structures, together with characterization of X-ray irradiation effects through the dose series.

Accepted 13 July 2018

Precipitant–ligand exchange technique reveals ADP-binding mode in MtDTBS

A crystallographic technique was developed to exchange protein-bound precipitants with ligands that competitively bind to the same site. This revealed unexpected binding modes for ADP in complex with Mycobacterium tuberculosis dethiobiotin synthetase, an anti-tuberculosis drug target.

Accepted 12 July 2018

Crystallographic study of dioxygen chemistry in a copper-containing nitrite reductase from Geobacillus thermodenitrificans

A structure of a copper-containing nitrite reductase from G. thermodenitrificans (GtNIR) was determined using an anaerobically manipulated crystal. Furthermore, a peroxide-bound structure of GtNIR was determined.

Accepted 10 July 2018

Rational modification of vanillin derivatives to stereospecifically destabilize sickle hemoglobin polymer formation


Accepted 9 July 2018

Crystallographically correct, but confusing presentation of structural models deposited in the PDB

We bring attention to the fact that many coordinate sets deposited in the Protein Data Bank are located outside of the unit cells, are sometimes presented in space groups with symmetry lower than the true one, and that symmetric oligomers are sometimes scattered, making it harder for the users to interpret quaternary structures.

Accepted 9 July 2018

Structure and function of a GH8 endoxylanase from Teredinibacter turnerae

Abstract The symbionts of marine shipworms provide a rich reservoir of potential carbohydrate-active enzymes. Here we reveal the 1.5 Å 3-D structure of a Teredinibacter turnerae GH8 xylanase and highlight its potential in biomass degradation.

Accepted 3 July 2018

Crystal structure of an essential high-temperature requirement protein HtrA1 (Rv1223) from Mycobacterium tuberculosis reveals its unique features

HtrA proteins belong to serine protease family and possess protease and PDZ domains. HtrA1 is the essential membrane protein of the Mycobacterium tuberculosis.

Accepted 1 July 2018

Lipid composition in fungal membrane models: effect of lipid fluidity

This article reports the fabrication and characterisation of simple lipid bilayer models of fungal membranes to allow the study of their dynamics and interactions under modelled in vivo conditions.

Accepted 27 June 2018

New tools for the analysis and validation of cryo-EM maps and atomic models


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Journal logoActa Crystallographica Section E
Acta Crystallographica
Section E
CRYSTALLOGRAPHIC COMMUNICATIONS

Accepted 18 July 2018

Crystal structure and Hirshfeld surface analysis of 2,4-di­amino-6-phenyl-1,3,5-triazin-1-ium 4-methyl­benzene­sulfonate

The asymmetric unit consists of a 2,4-di­amino-6-phenyl-1,3,5-triazin-1-ium cation and a 4-methyl­benzoate anion. The protonated nitro­gen and amino group nitro­gen atoms are involved in hydrogen bonding with the sulfonate oxygen atoms through a pair of inter­molecular N—H⋯O hydrogen bonds. The inversion-related mol­ecules are further linked by four N—H⋯O inter­molecular inter­ations to produce a complementary DDAA hydrogen-bonded array. Hirshfeld surface analysis was employed to further examine the inter­molecular inter­actions.

Accepted 17 July 2018

Crystal structure of a mononuclear copper(II) complex with N,N-bis­(2-quinolylmeth­yl)meth­oxy­ethyl­amine (DQMEA)

The crystal structure of [Cu(DQMEA)(CH3CN)](ClO4)2 (DQMEA = N,N-bis­(2-quinolylmeth­yl)meth­oxy­ethyl­amine) has been determined. The structure reveals a five-coordinate CuII center with a distorted square-pyramidal geometry.

Accepted 16 July 2018

Crystal structure of N-allyl-4-methyl­benzene­sulfonamide

In the crystal structure of the title sulfonamide, inter­molecular N—H⋯O hydrogen bonds are present between sulfonamide groups, as well as offset π–π inter­actions.

Accepted 15 July 2018

Crystal structure and Hirshfeld surface analysis of (E)-3-(2-chloro-4-fluoro­phen­yl)-1-(2,5-di­chloro­thio­phen-3-yl)prop-2-en-1-one

In the crystal, the mol­ecules are linked by weak C–H⋯F hydrogen bonds into the supra­molecular inversion dimers.

Accepted 13 July 2018

Structural analysis of 2-iodo­benzamide and 2-iodo-N-phenyl­benzamide

The mol­ecular and crystal structures of 2-iodo benzamide and 2-iodo-N-phenyl­benzamide are reported. In both crystals, N—H⋯O hydrogen bonds and C—I⋯π(ring) inter­actions stabilize the packing with additional C—H⋯π(ring) contacts found in the latter.

Accepted 11 July 2018

Single-crystal X-ray diffraction study of a host–guest system comprising monofunctionalized-hy­droxy pillar[5]arene and 1-octa­namine

The crystal structure and supra­molecular inter­actions between a hy­droxy-functionalized pillarene and 1-octa­namine guest mol­ecule, which forms an inter­esting host–guest system, are reported.

Accepted 8 July 2018

Crystal structure and Hirshfeld surface analysis of N,N′-bis­(3-tert-butyl-2-hy­droxy-5-methyl­benzyl­idene)ethane-1,2-di­amine

The title mol­ecule adopts the phenol–imine form. Two intra­molecular O—H⋯N hydrogen bonds each generate an S(6) ring motif. In the crystal, weak C—H⋯O hydrogen bonds link the mol­ecules into inversion dimers.

Accepted 6 July 2018

Crystal structures of 2-bromo-1,1,1,3,3,3-hexa­methyl-2-(tri­methyl­sil­yl)tris­ilane and 2-bromo-1,1,1,3,3,3-hexa­iso­propyl-2-(triiso­propyl­sil­yl)tri­silane

The title compounds, I (HypSiBr), and II (TipSiBr), crystallized in the cubic space group Pa\overline{3} and the triclinic space group P\overline{1}, respectively. In both structures the central silicon atom is sterically hindered with bond angles that deviate from the expected 109.5° of a tetra­hedron.

Accepted 1 June 2018

Crystal structure and Hirshfeld surface analysis of 1-(2,4-di­chloro­benz­yl)-5-methyl-N-(thio­phene-2-sulfon­yl)-1H-pyrazole-3-carboxamide. Corrigendum

Journal logoActa Crystallographica Section F
Acta Crystallographica
Section F
STRUCTURAL BIOLOGY COMMUNICATIONS

Accepted 17 July 2018

Investigation into the binding of dyes within protein crystals

The binding of 28 dyes and stains to a dozen crystalline proteins, four in particular, was investigated by X-ray crystallography. Crystals of 31 different complexes were studied. The dyes, in substantial amounts, though firmly incorporated into the protein crystals, are disordered, and possibly bound in a manner similar to conventional detergents.

Accepted 12 July 2018

Ab initio structure solution of a proteolytic fragment using ARCIMBOLDO

The crystal structure of a proteolytic fragment of a MeaB and MMAA-like GTPase from Mycobacterium smegmatis was determined using the ab initio phasing program ARCIMBOLDO.

Accepted 10 July 2018

MBP-binding DARPins facilitate the crystallization of an MBP fusion protein

Designed ankyrin repeat proteins (DARPins) that bind to maltose-binding protein (MBP) with high affinity can facilitate crystallization of an MBP fusion protein. The use of MBP-specific DARPins increases the probability of obtaining crystals.

Accepted 9 July 2018

Serendipitous crystallization and structure determination of bacterioferritin (Bfr) from Achromobacter species

This study reports the structure of bacterioferritin from Achromobacter Dh1f species.

Accepted 9 July 2018

MSMEG_6292, a secondary channel binding protein of Mycobacterium smegmatis RNA polymerase: purification, crystallization and X-ray diffraction analysis

Mycobacterium smegmatis Gre factor homologue MSMEG_6292 is a RNA polymerase secondary channel binding protein. To understand its structure and function, it was cloned, expressed, purified, crystallized and crystallographic native along with platinum derivative diffraction data were collected.

Accepted 6 July 2018

TssA from Burkholderia cenocepacia: expression, purification, crystallization and crystallographic analysis

Analysis of the noncrystallographic symmetry of crystals of the C-terminal domain of B. cenocepacia TssA indicates a quaternary structure of 32 subunits in D16 symmetry.

Accepted 16 June 2018

Crystal structure of the effector-binding domain of Synechococcus elongatus CmpR in complex with ribulose 1,5-bis­phosphate

The structure of the effector-binding domain of CmpR in complex with the co-activator ribulose 1,5-bisphosphate is reported, revealing a novel ligand-binding pattern for the LysR-type transcriptional regulator family.

Accepted 3 May 2018

Structural studies of the unusual metal-ion site of the GH124 endoglucanase from Ruminiclostridium thermocellum

The CAZY family GH124 endoglucanase from R. thermocellum contains an unusual metal-ion site featuring a covalently modified `2-oxohistidine' residue. Atomic resolution (∼1 Å) three-dimensional analyses, in conjunction with ITC and mass spectrometry, show that this metal site can accommodate a diverse array of transition metals, all of which confer a stabilizing effect on the enzyme.

Accepted 28 April 2018

Spin ballet for sweet encounters: saturation-transfer difference NMR and X-ray crystallography complement each other in the elucidation of protein–glycan interactions

Proton-based saturation-transfer difference NMR (STD-NMR) is a technique that has proven to be particularly useful in the elucidation of protein–glycan interactions. This article explains the method for non-NMR spectroscopists and uses a number of crystal structures of viral capsid proteins in complex with respective glycan receptors to compare findings from crystallography and STD-NMR side by side, highlighting the complementary nature of the approaches.

Accepted 27 April 2018

Conformations of the type-1 lacto-N-biose I unit in protein complex structures

Lacto-N-biose I units in the PDB were investigated. Instances and conformational features of the disaccharide in proteins and enzymes in the PDB from various organisms are reviewed.

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Journal logoJournal of Applied Crystallography Journal of Applied
Crystallography

Accepted 25 June 2018

Measurement of independent piezoelectric moduli of Ca3NbGa3Si2O14, La3Ga5.5Ta0.5O14 and La3Ga5SiO14 single crystals

The moduli d11 and d14 of Ca3NbGa3Si2O14, La3Ga5.5Ta0.5O14 and La3Ga5SiO14 single crystals were measured with a triple-axis X-ray diffractometer under an external electric field which causes changes in the interplanar distances due to the reverse piezoelectric effect. The results of the X-ray diffractometry measurements agree fairly well with the results obtained by different methods.

Accepted 25 June 2018

Angle calculations for a `4S + 2D' six-circle diffractometer. Addendum


Accepted 20 June 2018

Nearly uniform sampling of crystal orientations

A method is presented for generating nearly uniform distributions of three-dimensional orientations in the presence of symmetry. The method is general and highly versatile as it can generate uniform distributions for any number of orientations and any symmetry, and even allows one to prescribe some orientations.

Accepted 20 June 2018

Analysis of stacking disorder in ice I using pair distribution functions

The stacking disorder in ice I samples is analysed in a quantitative fashion using pair distribution functions derived from neutron total scattering which is found to have several advantages compared with the traditional analysis of powder diffraction data.

Accepted 19 June 2018

Analysis of small-angle scattering data using model fitting and Bayesian regularization

Prior knowledge must be included when determining the structure of macromolecules with small-angle scattering using analytical form factors. For that purpose, a Bayesian regularization method was implemented and compared with conventional unregularized analysis, resulting in solutions that were more consistent with the prior information and more stable upon addition of noise.

Accepted 15 June 2018

Ni/GeSn solid-state reaction monitored by combined X-ray diffraction analyses: focus on the Ni-rich phase

The Ni/GeSn solid-state reaction and the nature of the Ni-rich phase have been studied by combined X-ray diffraction analyses. It is demonstrated that the ∊-Ni5(Ge0.9Sn0.1)3 metastable phase with a hexagonal structure was obtained at low temperature.

Accepted 15 June 2018

A slow-cooling-rate in situ cell for long-duration studies of mineral precipitation in cold aqueous environments on Earth and other planetary bodies

A sample environment cell for long-duration X-ray diffraction studies of mineral precipitation in very slow-cooling aqueous environments on Earth and other planetary bodies is described. The results are reported of a year-long commissioning experiment monitoring the dynamics of a freezing MgSO4–H2O solution at −28°C (245 K) in which meridianiite and epsomite are observed to form.

Accepted 14 June 2018

Determination of temperature-dependent crystallographic parameters of Al–Si alloys using in situ neutron diffraction

The crystallographic parameters of several phases in unmodified and strontium-modified Al–6 wt% Si and A319 alloys were evaluated in solid and semisolid temperature ranges.

Accepted 12 June 2018

Full-section otolith microtexture imaged by local-probe X-ray diffraction

Local-probe synchrotron X-ray diffraction has been used to study crystal orientation across full sections of biomineral fish otoliths and to reveal the internal histological domains. The use of two-dimensional detectors and data treatment reveals information from incomplete diffraction rings.

Accepted 4 June 2018

PlaneFinder: a methodology to find the best plane for a set of atoms involved in the metal coordination in protein structures

A methodology to find the best plane for a set of atoms involved in metal coordination and the deviation of the remaining atoms from the plane is presented.

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Journal logoJournal of Synchrotron Radiation Journal of
Synchrotron Radiation

Accepted 5 July 2018

High-efficiency coherence-preserving harmonic rejection with crystal optics

In this work, we report a coherence-preserving harmonic rejection scheme based on parallel crystal optics that achieves a total flux ratio of harmonic radiation to fundamental radiation on the order of 10^-10 or lower.

Accepted 2 July 2018

In situ study of sigma phase formation in Cr–Co–Ni ternary alloys at 800°C using the long duration experiment facility at Diamond Light Source


Accepted 29 June 2018

Characterization of Pd/Y multilayers with B4C barrier layers using GIXR and X-ray standing wave enhanced HAXPES


Accepted 26 June 2018

An iterative image reconstruction algorithm combined with forward and backward diffusion filtering for in-line X-ray phase-contrast computed tomography

A novel iterative image reconstruction algorithm for in-line X-ray phase-contrast computed tomography (IL-PCCT) is presented, which has the potential to reduce the radiation dose while maintaining the high quality of reconstructed images in IL-PCCT.

Accepted 25 June 2018

Realization of a scanning soft X-ray microscope for magnetic imaging under high magnetic fields


Accepted 21 June 2018

Sub-microsecond-resolved multi-speckle X-ray photon correlation spectroscopy with a pixel array detector


Accepted 19 June 2018

Time-resolved in situ tomography for the analysis of evolving metal-foam granulates

A setup for time-resolved in situ tomography with up to 25 tomograms s−1 is implemented at the EDDI beamline, BESSY II, Germany. The capabilities of the methods are demonstrated by analysing the foaming behaviour of a metallic foam granulate.

Accepted 19 June 2018

The scanning four-bounce monochromator for beamline I20 at the Diamond Light Source

A scanning four-bounce monochromator that offers an unprecedented level of stability in the incident beam energy resolution and calibration has been developed for a flagship spectroscopy beamline at Diamond Light Source.

Accepted 18 June 2018

Switching of the harmonic order in free-electron lasers by controlling the density modulation of an electron bunch

Switching of the harmonic order in free-electron laser oscillations by adjusting the dispersive gap of the optical klystron is demonstrated.

Accepted 16 June 2018

PETRA IV: the ultralow-emittance source project at DESY

The PETRA IV project aims at upgrading PETRA III into an ultralow-emittance synchrotron radiation source.

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Journal logoIUCrData
IUCrData

Accepted 16 July 2018

Chlorido­bis­(ethane-1,2-di­amine-κ2N,N′)(3-methyl­pyridine-κN)cobalt(III) dichloride monohydrate

In the complex cation of the title compound, the CoIII ion has a distorted octa­hedral N5Cl coordination set.

Accepted 15 July 2018

cis-Bromido­(n-butyl­amine-κN)bis­(ethene-1,2-di­amine-κ2N,N′)cobalt(III) bromide

The title compound is an cobalt(III) dibromide complex having a cis arrangement of the bromido, bis­(ethyl­ene-1,2-di­amine) and n-butyl substituents.

Accepted 13 July 2018

3′,4′-Di­phenyl-3H,4′H-spiro­[benzo[b]thio­phene-2,5′-isoxazol]-3-one

The mol­ecular and crystal structure of 3′,4′-diphenyl-3H,4′H-spiro­[benzo[b]thio­phene-2,5′-isoxazol]-3-one is reported as spiro-isoxazolines are important organic precursors to a number of mol­ecules with biological activities.

Accepted 11 July 2018

Ethyl 2-[2-(4-oxo-4H-chromen-2-yl)phen­oxy]acetate

The chromene portion of the title flavanoid derivative is planar, with the various substituents lying close to the same plane. This is due, in part, to the presence of a strong intra­molecular C—H⋯O hydrogen bond and two weak C—H⋯O contacts.


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