forthcoming articles

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

IUCrJ
Accepted 24 May 2016

Isolation and evolution of labile sulfur allotropes via kinetic encapsulation in interactive porous networks

Reported here are the isolation and direct observation of extremely reactive S2 and its conversion into bent-S3 via a cyclo-S32+ intermediate on interactive sites in porous coordination networks.

Accepted 20 May 2016

Serial crystallography captures enzyme catalysis in copper nitrite reductase at atomic resolution from one crystal

Serial crystallography has been used to drive copper nitrite reductase through its enzymatic cycle while sampling the same volume of a single cryogenically maintained crystal. A structural movie of X-ray-driven enzyme catalysis has thus been obtained, revealing the structural changes that occur during the catalytic reaction in unprecedented detail.

Accepted 18 May 2016

Residue contacts predicted by evolutionary covariance extend the application of ab initio molecular replacement to larger and more challenging protein folds

Residue-contact predictions extend the range of ab initio molecular replacement.

Accepted 26 April 2016

Atomic structure and phason modes of the Sc–Zn icosahedral quasicrystal

The detailed atomic structure of the binary icosahedral ScZn7.33 quasicrystal (QC) has been investigated by means of high-resolution synchrotron single-crystal X-ray diffraction and absolute scale measurements of diffuse scattering.

Accepted 13 April 2016

Quantum crystallographic charge density of urea

A charge-density model of urea was calculated using quantum theory and was refined against publicly available ultra-high-resolution X-ray diffraction data. The quantum model differs from a multipole model but agrees comparably with the data; quantum crystallography therefore can provide unique and accurate charge density models.
Journal logoActa Crystallographica Section A
Acta Crystallographica
Section A
FOUNDATIONS AND ADVANCES

Accepted 23 May 2016

Coherent diffraction imaging: consistency of the assembled three-dimensional distribution

In coherent diffraction experiments many diffraction images of randomly oriented particles are recorded and assembled into a three-dimensional scattering intensity distribution. In this paper a method is presented to test the consistency of the assembled three-dimensional distribution.

Accepted 18 April 2016

Dynamical focusing by bent, asymmetrically cut perfect crystals in Laue geometry

The focusing performances of bent Laue crystals are shown to be strongly sensitive to a small degree of asymmetry.
Journal logoActa Crystallographica Section B
Acta Crystallographica
Section B
STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

Accepted 2 May 2016

Structures of N-acetyl-DL-isoleucine, N-acetyl-DL-alloisoleucine, and their ammonium salts. Roles of ammonium ions in the crystal structure formation

Structures of N-acetyl-DL-isoleucine, N-acetyl-DL-alloisoleucine, and their ammonium salts. Roles of ammonium ions in the crystal structure formation

Accepted 22 April 2016

Transferable Force Field for Crystal Structure Predictions, Investigation of Performance and Exploration of Different Rescoring Strategies using DFT-D methods

A general and transferable force-field for crystal structure predictions was developed.

Accepted 18 April 2016

Generation of crystal structures using known crystal structures as analogues

An investigation into using shape-similarity of molecules to generate putative crystal structures.

Accepted 14 April 2016

Using crystal structure prediction to rationalize the hydration propensities of substituted adamantane hydro­chloride salts

The crystal energy landscapes of two model pharmaceutically active chloride salts were used to rationalize the different hydration behaviour of the salts on the basis of the packing of the ions and calculated solvent-accessible volumes in the low-energy structures. The crystal structure of 1-(methylamino)adamantane was characterized and correctly predicted under blind test conditions as the second ranked structure in lattice energy, but the failure to predict the Z′ = 3 structure for the corresponding hydrochloride salt of this relatively simple base illustrates the limits of blind crystal structure prediction.

Accepted 30 March 2016

How important is thermal expansion for predicting molecular crystal structures and thermochemistry at finite temperatures?

Journal logoActa Crystallographica Section C
Acta Crystallographica
Section C
STRUCTURAL CHEMISTRY

Accepted 26 May 2016

Diminished electron density in the Vaska-type rhodium(I) complex trans-[Rh(NCBH3)(CO)(PPh3)2]

The synthesis, IR and NMR spectroscopic data, and single-crystal X-ray diffraction analysis of trans-[Rh(NCBH3)(CO)(PPh3)2] are reported. The cyano­trihydridoborate ligand coordinates to the RhI atom through the N atom in a trans position with respect to the carbonyl ligand. The IR data indicate a diminished electron density on the central RhI atom.

Accepted 22 April 2016

Nitrile coordination to rhodium does not lead to C—H activation

Tris(pyrazol­yl)borate complexes of rhodium are well known to activate C—H bonds. The reactive [Tp′Rh(PMe3)] fragment [Tp′ is tris­(3,5-di­methyl­pyrazol-1-yl)hydro­borate] is found to react with valero­nitrile to give a κ1N-bound complex. In contrast to the widespread evidence for the reaction of this fragment with C—H bonds via oxidative addition, no evidence for such a complex is observed.

Accepted 20 April 2016

The silver(I) complex [HB{3-(CF3),5-(CH3)Pz}3]AgNCCH3 supported by a partially fluorinated scorpionate ligand

The silver(I) adduct [HB{3-(CF3),5-(CH3)Pz}3]AgNCCH3 was obtained by treating [HB{3-(CF3),5-(CH3)Pz}3]Na with CF3SO3Ag in the presence of aceto­nitrile, and was isolated in 85% yield. Single-crystal X-ray diffraction analysis reveals that the AgI center has a pseudo-tetra­hedral all-nitro­gen coordination sphere and is supported by a tris­(pyrazol­yl)borate ligand that binds to the AgI center in a κ3-fashion.

Accepted 11 March 2016

An iron(II) complex tripodally chelated with 1,1,1-tris­(pyridin-2-yl)ethane showing room-temperature spin-crossover behaviour

In the novel iron(II) complex salt tetra­phenyl­phospho­nium tris­(thio­cyanato)[1,1,1-tris­(pyridin-2-yl)ethane]­ferrate(II), the Fe—N bond lengths indicate that the specimen consists of comparable molar fractions of the low- and high-spin species at 296 K. A magnetic study confirmed that spin-crossover takes place around 290 K.
Journal logoActa Crystallographica Section D
Acta Crystallographica
Section D
STRUCTURAL BIOLOGY

Accepted 27 May 2016

Angular-split/temporal-delay approach to ultrafast protein dynamics at XFELs

An angular-split-temporal-delay approach offers a solution to crystallographic observations of ultrafast structural dynamics in biological macromolecules.

Accepted 24 May 2016

Second-harmonic generation correlation spectroscopy for characterizing translational diffusing motion of protein nanocrystals

Second-harmonic generation correlation spectroscopy was developed as a tool for the characterization of the diffusing protein nanocrystals.

Accepted 13 May 2016

Structural basis for acyl-group discrimination by human Gcn5L2

Structures of human Gcn5L2 bound to propionyl-CoA and butyryl-CoA show how the active site accommodates different acyl modifications and explain why butyryl-CoA acts as a competitive inhibitor.

Accepted 9 May 2016

Ab initio phasing by molecular averaging in real space with new criteria: application to structure determination of a betanodavirus

A two-step process of phase determination in the X-ray structural analysis of the coat protein of a betanodavirus is described. A new indicator, the free fraction, for molecular averaging in real space is introduced to effectively evaluate the phasing power in order to enhance the success of determining new structures.

Accepted 3 May 2016

Neutron and X-ray single-crystal diffraction from protein microcrystals via magnetically oriented microcrystal arrays in gels

Single-crystal neutron and X-ray diffraction from lysozyme microcrystals magnetically aligned in gels are reported. Neutron diffraction spots were observed to a resolution of 3.4 Å and the crystal structure was solved at a resolution of 1.76 Å using X-rays at room temperature.
Journal logoActa Crystallographica Section E
Acta Crystallographica
Section E
CRYSTALLOGRAPHIC COMMUNICATIONS
Journal logoActa Crystallographica Section F
Acta Crystallographica
Section F
STRUCTURAL BIOLOGY COMMUNICATIONS

Accepted 27 May 2016

Structure of a double-hexamer of the Pyrococcus furiosus MCM N-terminal domain

The structure of a double-hexamer of the MCM N-terminal domain from Pyrococcus furiousus is presented and analyzed.

Accepted 25 May 2016

Crystal structure of truncated aspartate transcarbamoylase from Plasmodium falciparum

A crystal structure and preliminary structure-based mutagenesis and activity studies of Aspartate transcarbamoylase from Plasmodium falciparum are reported.

Accepted 25 May 2016

Crystal structure of a thiolase from Escherichia coli at 1.8 Å resolution

Thiolases catalyze the Claisen condensation of two acetyl-CoA molecules to acetoacetyl-CoA as well as the reverse degradative reaction. The present research work revealed that various structural aspects of E. coli thiolase including enzyme kinetics, substrate binding, tetrameric organization and active-site water network.

Accepted 21 May 2016

Crystal structure of the cyan fluorescent protein Cerulean-S175G

The crystal structure of Cerulean-S175G was compared with those of Cerulean and SCFP3A, which are notable variants of enhanced cyan fluorescent protein (ECFP). A detailed comparison of the three structures revealed that the notable conformational changes of ECFP variants can be understood mainly in terms of the interaction between the Trp66 residue of the chromophore and residues 145–148 of β-strand 7.

Accepted 11 May 2016

Structural insights into the catalytic reaction trigger and inhibition of D-3-hydroxybutyrate de­hydrogenase

Crystal structures of A. faecalis D-3-hydroxybutyrate dehydrogenase in complex with NAD+ and D-3-hydroxybutyrate, malonate or methylmalonate reveal the mechanisms of the catalytic reaction and its inhibition.
Journal logoJournal of Applied Crystallography Journal of Applied
Crystallography

Accepted 18 May 2016

A portable light-delivery device for in situ photocrystallographic experiments at home laboratory

A portable light-delivery device for home in situ photocrystallographic experiments is described and tested.

Accepted 17 May 2016

EosFit7-GUI: A new GUI tool for equation of state calculations, analyses, and teaching

EosFit7-GUI is a new full graphical user interface for analysing and fitting equations of state.

Accepted 15 May 2016

Small-Angle Neutron Scattering Spectrometer Suanni Equipped with Ultra-Thin Biconcave Focusing Lenses


Accepted 15 May 2016

Accurate optimization of amino acid form factors for computing small-angle X-ray scattering intensity of atomistic protein structures

Coarse-grained form factors are developed from a novel computational method for amino acid residues to enhance the computational efficiency of solution small angle X-ray scattering modeling. The method is based on fitting the Fourier transform of protein electron density, and the resulting protein scattering intensity profiles are consistent with theoretical atomistic profiles and experimental data.

Accepted 8 May 2016

An approach to solving an ill posed inverse problem of residual stress depth profiling in thin films and compact solid materials

An approach to solving an ill posed inverse problem of determining actual residual stresses in thin films and compact solid materials using X-ray diffraction is described.

Accepted 27 April 2016

Measurement and modeling of polarized specular neutron reflectivity in large magnetic fields

A procedure is described for polarized neutron reflectometry when the Zeeman corrections are significant, which occurs when both the magnetic anisotropy and the applied magnetic field are significant. Calculations and a recommended procedure for an example system are provided.

Accepted 20 April 2016

Investigation of dissimilar metal welds by energy-resolved neutron imaging

Energy-resolved neutron imaging is used for a nondestructive study of bulk internal microstructure, elemental composition and distribution of voids in dissimilar metal-alloy welds of ∼10 mm thickness. All these characteristics are measured simultaneously in one experiment with a few hundred micrometre spatial resolution.

Accepted 17 April 2016

Symmetrized Bingham distribution for representing texture: parameter estimation with respect to crystal and sample symmetries

This short communication presents a symmetrized Bingham distribution for the modeling of crystallographic texture which can account for arbitrary crystallographic and statistical sample (resulting from material processing) symmetries. Additionally, an efficient computational scheme is presented for parameter estimation.
Journal logoJournal of Synchrotron Radiation Journal of
Synchrotron Radiation

Accepted 19 May 2016

Continuous-scan capability at SSRL and applications to X-ray diffraction

An integrated continuous-scan system has been developed at the Stanford Synchrotron Radiation Lightsource (SSRL). The time efficiency and repeatability of the continuous-scan system were tested using X-ray diffraction from a ZnO powder and compared with the step-scan technique.

Accepted 18 May 2016

Multi-speckle X-ray photon correlation spectroscopy in the ultra-small-angle X-ray scattering range


Accepted 18 May 2016

Synchrotron X-ray microfluorescence measurement of metal distributions in Phragmites australis root system in the Yangtze River intertidal zone


Accepted 18 May 2016

V K-edge XANES in V-bearing model compounds: a full multiple scattering study

Full multiple scattering (FMS) theory is used to simulate V K-edge X-ray absorption spectroscopy spectra for a variety of V model compounds. The data shown here highlight the correlation between FMS non-structural parameters and the V coordination geometry and oxidation state.

Accepted 17 May 2016

Development of a single-cell X-ray fluorescence flow cytometer

An X-ray fluorescence flow cytometer capable of performing single-cell metal analysis is described and developed. This device is capable of detecting mM to µM concentrations from sample volumes as small as ∼50 fL.

Accepted 17 May 2016

Synchrotron X-ray CT characterization of titanium parts fabricated by additive manufacturing. Part II. Defects

Synchrotron X-ray tomography has been applied to the study of defects within three-dimensional printed titanium parts. This has revealed a number of defects which may not otherwise have been seen, the location and nature of which can contribute to understanding the interplay between design and manufacturing strategy.

Accepted 16 May 2016

X-ray nanotomography and focused-ion-beam sectioning for qu­antitative three-dimensional analysis of nanocomposites

The X-ray nanotomography technique was compared with scanning electron microscopy for quantitative three-dimensional analysis of nanocomposite particles.

Accepted 16 May 2016

Optimization of tomographic reconstruction workflows on geographically distributed resources


Accepted 9 May 2016

Specimen preparation for cryogenic coherent X-ray diffraction imaging of biological cells and cellular organelles by using the X-ray free-electron laser at SACLA

Detailed procedures and key points in preparing frozen-hydrated biological specimens are reported for efficient cryogenic coherent X-ray diffraction imaging using an X-ray free-electron laser.

Accepted 4 May 2016

Collimating Montel mirror as part of a multi-crystal analyzer system for resonant inelastic X-ray scattering

A dispersive analyzer system using an assembly of multiple flat crystals provides a way of overcoming an intrinsic energy-resolution limit of diced spherical crystal analyzers, commonly used in resonant inelastic X-ray scattering instruments. However, in order to achieve a sufficiently large angular acceptance for collecting scattered radiation, a collimating element is required. For this purpose, a laterally graded, parabolic, multilayer Montel mirror was designed for use at the Ir L3-absorption edge. Its characterization and performance are reported here.

more ...
Journal logoIUCrData
IUCrData

Accepted 26 May 2016

(N-{Amino­[(di­amino­methyl­ene)amino]­methyl­ene}-N-methyl­methanaminium)tri­bromido­zinc(II)

In the title complex, the metal zinc atom is tetra-coordinated by three bromide atoms and one nitro­gen atom of the MetforminH+ ligand.

Accepted 26 May 2016

1-Benzyl-5-chloro­indoline-2,3-dione

The title compound, C15H10ClNO2, crystallizes with two mol­ecules in the asymmetric unit with almost identical conformations.

Accepted 26 May 2016

cis-Di­chlorido­(6,11-di­hydro­dibenzo[b,f][1,4]di­thio­cine-κ2S,S′)palladium(II)

In the title complex, the asymmetric di­thio­cine derivative adopts a boat conformation on coordinating to a PdCl2 fragment.

Accepted 25 May 2016

Ethyl 2-[(5Z)-5-(4-methyl­benzyl­idene)-2,4-dioxo-1,3-thia­zolidin-3-yl]acetate

The chain of the ester group adopts an extended conformation. In the crystal, inversion dimers linked by pairs of C—H⋯O hydrogen bonds generate R_{2}^{2}(10) loops and further such bonds connect the dimers into `stair-step' chains propagating in [100].

Accepted 23 May 2016

2-[(2-Fluoro­phen­yl)(1H-indol-3-yl)meth­yl]-1H-indole

The indole ring systems are oriented orthogonally while the fluoro­phenyl ring is nearly perpendicular to one of the indole ring systems and twisted by 63.6 (6)° from the other. In the crystal, N—H⋯π, C—H⋯π and C—H⋯F inter­actions occur, forming a three-dimensional network.


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