issue contents

Journal logoJOURNAL OF
ISSN: 1600-5767

June 2005 issue

Highlighted illustration

Cover illustration: Secondary electron image of a crystalline iron ore sinter phase, produced by heating to 1533 K and then cooling. Courtesy of N. V. Y. Scarlett, I. C. Madsen, M. I. Pownceby & A. N. Christensen [J. Appl. Cryst. (2004), 37, 362-368].

research papers

J. Appl. Cryst. (2005). 38, 405-411
doi: 10.1107/S0021889805004875
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The UB matrix approach has been extended to inelastic neutron scattering instruments, with calculations presented for triple-axis and time-of-flight spectrometers.

J. Appl. Cryst. (2005). 38, 412-419
doi: 10.1107/S0021889805005029
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Cryoprotectant requirements for successful flash-cooling of protein precipitant solutions were determined; these requirements were found to be a strong function of cryoloop size and appear to correlate with the glass transition temperature of the solution. Detailed key data are presented in tabular form.

J. Appl. Cryst. (2005). 38, 420-425
doi: 10.1107/S0021889805005157
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The inhomogeneity in the nanostructure of a single wool fibre was investigated by scanning microbeam small-angle X-ray scattering.

J. Appl. Cryst. (2005). 38, 426-432
doi: 10.1107/S0021889805005637
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Models for counting losses in X-ray detection systems are examined. A convenient and versatile formula for correcting count losses is presented.

J. Appl. Cryst. (2005). 38, 433-441
doi: 10.1107/S0021889805005686
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The distribution of Pb/Bi over the 11 crystallographically distinct sites in Pb5Bi6Se14 was determined from resonant scattering data that had been recorded at ∼86 keV, and just below both the Pb and Bi K-edges, using an imaging plate detector and synchrotron radiation.

J. Appl. Cryst. (2005). 38, 442-447
doi: 10.1107/S0021889805005819
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X-ray topographic images of the threading edge, axial screw and basal plane dislocations that occur in SiC epilayers deposited on offcut SiC substrates are computer simulated and compared with experimental topographs.

J. Appl. Cryst. (2005). 38, 448-454
doi: 10.1107/S002188980500590X
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Point defects and their clusters in bismuth germanate single crystals free from grain boundaries and having low density of dislocations were studied by high-resolution diffuse X-ray scattering measurements.

J. Appl. Cryst. (2005). 38, 455-461
doi: 10.1107/S0021889805006096
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Small modifications to the conjugate gradient method for solving symmetric positive definite systems have resulted in an increase in performance over LU decomposition by a factor of around 84 for solving a dense system of 1325 unknowns. Performance is further increased in the case of applying upper- and lower-bound parameter constraints.

J. Appl. Cryst. (2005). 38, 462-475
doi: 10.1107/S0021889805006187
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One of the design goals of the neutron time-of-flight (TOF) diffractometer HIPPO (High Pressure–Preferred Orientation) at LANSCE (Los Alamos Neutron Science Center) was efficient quantitative texture analysis. In this paper, the effects of the HIPPO detector geometry and layout on texture analysis, particularly the shape and dimensions of the detector panels, are investigated in detail.

J. Appl. Cryst. (2005). 38, 476-487
doi: 10.1107/S0021889805006382
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Single crystals of different Cu–Ni–Co and Cu–Ni–Fe alloys, forming spheroid or plate-like precipitates during decomposition, have been studied by small-angle (SAXS) and wide-angle X-ray scattering (WAXS). The SAXS patterns gave information on the sizes and the organization of the precipitates, while the scattering near Bragg peaks allowed a determination of the distortions of the lattice created by these precipitates.

J. Appl. Cryst. (2005). 38, 488-492
doi: 10.1107/S0021889805006588
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The analytic expression for the small-angle neutron scattering spectrometer that uses a refractive focusing optic is derived.

J. Appl. Cryst. (2005). 38, 493-500
doi: 10.1107/S0021889805007442
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This paper discusses methods for improved processing of images in the automated analysis of crystallization experiments for high-throughput X-ray crystallography

J. Appl. Cryst. (2005). 38, 501-504
doi: 10.1107/S0021889805007685
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A numerically efficient method of constructing symmetric real spherical harmonic bases is presented. This approach allows for fast and stable computation up to very high order, which can be used in e.g. averaging of non-crystallographic symmetry in protein crystallography or refinement of large viruses in electron microscopy.

J. Appl. Cryst. (2005). 38, 505-511
doi: 10.1107/S0021889805008319
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A method is presented for the measurement, using small-angle X-ray scattering (SAXS), of the microfibril angle and the associated standard deviation for the cellulose microfibrils in the S2 layer of the cell walls of softwood specimens.

J. Appl. Cryst. (2005). 38, 512-519
doi: 10.1107/S0021889805009234
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A system which automatically couples digital topography with fine φ-sliced reflection profiling has been developed and applied to cryocrystallography.

J. Appl. Cryst. (2005). 38, 520-527
doi: 10.1107/S0021889805010034
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Operating with the pair correlation function, geometric properties and characteristic SAS parameters of a special tightly packed arrangement of hard spheres of constant diameter are investigated. Starting from the SAS correlation function of a hard-particle `dead leaves' model, the distribution density of isotropic uniform random chords, belonging to the connected phase, is determined analytically.

J. Appl. Cryst. (2005). 38, 528-536
doi: 10.1107/S0021889805009891

J. Appl. Cryst. (2005). 38, 537-543
doi: 10.1107/S0021889805010356
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The orientation relations between three phases of CdTe were studied under high pressure using X-ray diffraction. Three different transition mechanisms are discussed.

J. Appl. Cryst. (2005). 38, 544-554
doi: 10.1107/S0021889805009908
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Determination of the absolute optical rotation of CsLiB6O10 by the TILTER and HAUP techniques is described.

short communications

J. Appl. Cryst. (2005). 38, 555-558
doi: 10.1107/S0021889805010472
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Studies of glucose isomerase from Streptomyces rubiginosus by small-angle X-ray scattering indicate that it could be a more stable molecular weight standard for SAXS than bovine serum albumin.

computer programs

J. Appl. Cryst. (2005). 38, 559-562
doi: 10.1107/S0021889805007909
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Crys.m is a MATLAB routine that combines a micrograph of a crystal with a scaleable, rotatable three-dimensional cage structure to determine the orientation of the crystal axes.

J. Appl. Cryst. (2005). 38, 563-565
doi: 10.1107/S0021889805008289
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A tool was developed to aid in the visualization of weak or irregular features in electron density which are difficult or impossible to observe using isosurfaces. This tool has been integrated into an existing molecular visualization package, PyMol, making it possible to observe and interact simultaneously with a structure model and the electron density slices.

J. Appl. Cryst. (2005). 38, 566-567
doi: 10.1107/S0021889805012148
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This article presents a Windows application, WinXMorph, with which near reality crystal morphologies are made and exported as virtual reality files in the VRML V2.0 format.

laboratory notes

J. Appl. Cryst. (2005). 38, 568-570
doi: 10.1107/S0021889805008277
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New tools and an advanced protocol are presented for improving the throughput in manual crystallization using 96-well microplates. The described procedures and devices help to reduce setup time and costs.

J. Appl. Cryst. (2005). 38, 571
doi: 10.1107/S0021889805010095
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A design for a modular air cooler (`crystallization comb') installed in a laboratory chamber furnace is presented. The setup allows regulation of a series of crystallization parameters in crucible columns, with the purpose of obtaining crystals.

computer program abstracts

J. Appl. Cryst. (2005). 38, 572-573
doi: 10.1107/S0021889805009337
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The program displays three-dimensional images of Fourier maps and solvent-accessible voids.

J. Appl. Cryst. (2005). 38, 574-575
doi: 10.1107/S0021889805011052
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A parallel version of Queen of Spades, which encodes an algorithm for a stochastic multidimensional approach to molecular replacement, is presented.

J. Appl. Cryst. (2005). 38, 576-577
doi: 10.1107/S0021889805009568
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An interactive computer program for the simulation of higher-order Laue zone (HOLZ) line patterns is presented. The program was written in Java using the kinematical approximation and a first-order dynamic correction.


J. Appl. Cryst. (2005). 38, 578
doi: 10.1107/S0021889805010861

book reviews

J. Appl. Cryst. (2005). 38, 579
doi: 10.1107/S002188980501246X

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