forthcoming articles in Applied Crystallography Online

The following articles are a selection of those recently accepted for publication in Journal of Applied Crystallography.

See also Forthcoming articles in all IUCr journals.

An approach for eliminating chemically unreasonable structure models with overlapping atoms as implemented within the GEST software

Z. J. Feng, R. R. Jia, C. Dong, S. X. Cao and J. C. Zhang

Synopsis: A close contact penalty factor has been added to the GEST structure solution from powder diffraction data software to differentiate chemically unreasonable structure models from potentially correct models. It has proved an effective method to eliminate chemically unreasonable trial models.

Safety considerations with top-loading cryostats, due to `icing-up' of the sample space with solid air

I. P. Swainson and L. M. D. Cranswick

Synopsis: Safety considerations involving `icing-up' with solid air of the sample space of top-loading cryostat equipment are discussed, where uncontrolled de-icing may cause a flash to gas leading to trapped volumes being placed under high pressure. Methods of prevention and resolution of freeze-ups are elaborated and a case is made for using a helium leak detector as part of sample changing.

The cross-correlation function: main properties and first applications

B. Carrozzini, G. L. Cascarano and C. Giacovazzo

Synopsis: The main crystallographic properties of the cross-correlation function between an electron density map and its model are described together with its first applications.

EXTRAX: an ImageJ plug-in for electron diffraction intensity extraction

V. Dorcet, X. Larose, C. Fermin, M. Bissey and P. Boullay

A Novel Model for the Interpretation of Small-Angle Scattering Experiments of Self-Affine Structures

G. J. Schneider and D. Göritz

Synopsis: A novel theory is presented which allows for the first time the analytical description of small-angle scattering experiments on anisotropic shaped clusters of nanoparticles. Experimentally silica filled rubber which is deformed is used as example. A comparison of the newly derived model function and the experiments allowed for the first time a microscopic evidence of the inhomogeneous deformation of clusters in the rubbery matrix.

Multiphase approximation for the small-angle scattering

D. Tatchev

MLDB - Macromolecule Ligand DataBase

S. E. Saravanan, R. Karthi, K. Sathish, K. Kokila, R. Sabarinathan and K. Sekar

Synopsis: An on-line web-server coupled with a knowledgebase has been created to study the interactions of various ligand molecules available in the three-dimensional macromolecular structures.

X-ray diffraction study of pseudo single-crystal prepared from crystal belonging to point group 2

F. Kimura, T. Kimura, W. Oshima, M. Maeyama and K. Aburaya

Linearly graded GeSi beam expanding/compressing X-ray monochromator

D. Korytár, C. Ferrari, P. Mikulík, P. Vagovic, E. Dobrocka, V. Ác, P. Konopka, A. Erko and N. Abrosimov

Synopsis: A V-shaped channel cut X-ray monochromator based on a graded Ge-rich GeSi single-crystal with a total asymmetry factor of 21 is presented. It exhibited a peak intensity more than three times higher than that of a V-21 monochromator made of a pure Ge crystal.

Theoretical analysis of apical bonding in copper(II) chelates with N-substituted amino acids

A. Milicevic and N. Raos

Synopsis: This article defines optimal steric crowding around the apical water. Apical bond length shows sigmoidal dependence on distortion of the coordination polyhedron.

Crystal Structure Study of Selected Xanthine Derivatives

W. Lasocha, B. Gawel, A. Rafalska-Lasocha, M. Pawlowski, P. Talik and W. Paszkowicz

Anisotropic microstrain broadening of minium, Pb₃O₄, in a high-pressure cell: interpretation of line-width parameters in terms of stress variations

A. Leineweber and R. E. Dinnebier

SSMBS: A web-server to locate sequentially separated motifs in biological sequences

C. Kumar and K. Sekar

Evidence of extinction in strongly textured high purity copper

J. P. Gomez, J. M. Walter, E. Jansen and T. Kryshtab

Estimation of the centre of a diffraction peak by triggering the goniometer-angle readings via photon detection

G. Mana, J. Krempel and L. Ferroglio

Synopsis: In nuclear spectroscopy by crystal diffraction, Bayesian inference allows -ray photons and rocking angles detected in coincidence to be used to find the location of the diffraction peak without binning the recorded angles.

X-ray Absorption Fine Structure for Single Crystals

C. T. Chantler, C. Q. Tran and Z. Barnea

Synopsis: How to collect XAFS from perfect crystals, free of large systematic errors.

Misorientations in rolled and recrystallized zirconium compared with random distribution. A new scheme of misorientation analysis

B. Bacroix, J. Tarasiuk, K. Wierzbanowski and K. Zhu

Synopsis: This work provides a new methodology for the analysis of misorientations in textured materials; its aim is also to shed some light on the development of recrystallization textures in hexagonal materials, which are still largely not understood.

xia2: an expert system for macromolecular crystallography data reduction

G. Winter

Synopsis: An expert system for macromolecular crystallography data reduction using existing software, xia2, is presented with examples of its application to a range of data sets.

Micropipe-induced birefringence in 6H silicon carbide

T. Ouisse, D. Chaussende and L. Auvray

Synopsis: The micropipe-induced birefringence of 6H silicon carbide is measured and quantitatively modelled, using the rotating polarizer method.

In-situ small-angle neutron scattering study of pore filling and pore emptying in ordered mesoporous silica

M. Erko, D. Wallacher, A. Brandt and O. Paris

A small/wide-angle X-ray scattering instrument for structural characterization of air-liquid interfaces, thin films and bulk specimens

U.-S. Jeng, C. H. Su, C.-J. Su, K.-F. Liao, W.-T. Chuang, Y.-H. Lai, J.-W. Chang, Y.-J. Chen, Y.-S. Huang, M.-T. Lee, K.-L. Yu, J.-M. Lin, D.-G. Liu, C.-F. Chang, C.-Y. Liu, C.-H. Chang and K. S. Liang

Synopsis: A newly installed small/wide-angle X-ray scattering (SAXS/WAXS) instrument for structural characterization is described. The instrument performance is illustrated via a variety of measurements, including simultaneous SAXS/WAXS and grazing-incidence SAXS from the air-water interface.

Determination of the molecular weight of proteins in solution from a single small-angle X-ray scattering measurement on a relative scale

H. Fischer, M. Oliveira Neto, H. B. Napolitano, I. Polikarpov and A. F. Craievich

Synopsis: A novel procedure for the determination of the molecular weight of proteins in dilute solution from a single small-angle X-ray scattering curve measured on a relative scale is described.

Automated least-squares molecular overlay without a priori atomic correspondence or connectivity information

A. D. Bond

Synopsis: A method is described for automated least-squares molecular overlay without a priori atomic correspondence or connectivity information. The method is applied to compare crystallographically distinct molecules in 18 941 single-component molecular crystal structures taken from the Cambridge Structural Database.

MIPS: metal interactions in protein structures

K. Hemavathi, M. Kalaivani, A. Udayakumar, G. Sowmiya, J. Jeyakanthan and K. Sekar

Synopsis: A web-accessible resource has been created to study the interactions of various metal ions present in macromolecular structures.Author: non-metal elements included in Table 1 as metals. Please check and provide explanatory text as necessary

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