Journal of Applied Crystallography

Volume 30, Part 3 (June 1997)


Cover illustration Cover illustration: A crystal of the protein phosphorylase b flash-cooled to 100 K in a 1 mm-diameter mohair loop prior to collection of X-ray diffraction data. Courtesy of Elspeth Garman and Stephen Lee, University of Oxford.

lead articles



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J. Appl. Cryst. (1997). 30, 211-237    [doi:10.1107/S0021889897002677]

Macromolecular Cryocrystallography

E. F. Garman and T. R. Schneider

Synopsis: The current techniques for X-ray diffraction data collection from macromolecular crystals at cryogenic temperatures are reviewed with emphasis on underlying principles and practical aspects.


research papers



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J. Appl. Cryst. (1997). 30, 238-243    [doi:10.1107/S0021889896009272]

Bragg-Case Synchrotron Section Topography of Silicon Implanted with High-Energy Protons and [alpha] Particles

K. Wieteska, W. Wierzchowski and W. Graeff

Synopsis: Bragg-case synchrotron section topography has been used to reveal the depth distribution of deformation in implanted layers, and the ion ranges have been directly evaluated.



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J. Appl. Cryst. (1997). 30, 244-253    [doi:10.1107/S0021889896010205]

The `Seed-Skewness' Method for Integration of Peaks on Imaging Plates II. Analysis of Bias Due to Finite Size of the Peak Mask and Treatment of [alpha]1-[alpha]2 Splitting

R. Bolotovsky and P. Coppens

Synopsis: Theoretical estimates of the bias in the integrated intensities from imaging plates and an algorithm for the intensity correction for [alpha]1-[alpha]2 splitting are derived. The predictions are compared with experimental evidence based on both synchrotron and rotating-anode data.



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J. Appl. Cryst. (1997). 30, 254-258    [doi:10.1107/S0021889896011193]

Symmetry Information Inherent in Powder Diffraction Data: [alpha]- and [beta]-Quartz as Examples

M. Ohmasa, K. Ohsumi, H. Toraya and H. Tokushima-Houki

Synopsis: Composite Patterson functions of [alpha]- and [beta]-quartz were evaluated with their powder diffraction intensities. Differences in concentrations of peaks of the composite Patterson diagrams due to the difference between the space groups were detected.



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J. Appl. Cryst. (1997). 30, 259-264    [doi:10.1107/S0021889896011454]

Post-Rutile High-Pressure Phases in TiO2

L. Gerward and J. Staun Olsen

Synopsis: Starting from rutile TiO2, we have investigated the high-pressure phases of [alpha]-PbO2 type and baddeleyite type. The bulk modulus and the equation of state for each of these TiO2 phases have been determined.



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J. Appl. Cryst. (1997). 30, 265-271    [doi:10.1107/S0021889896011922]

A Qualitative Account for Anisotropic Broadening in Whole-Powder-Diffraction-Pattern Fitting by Second-Rank Tensors

A. Le Bail and A. Jouanneaux

Synopsis: A model accounting qualitatively for anisotropic line broadening and able to produce spectacular improvements in whole-powder-pattern fitting is presented. Experimental cases support the method and show the application limits.



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J. Appl. Cryst. (1997). 30, 272-279    [doi:10.1107/S0021889896013283]

Locally Modulated Structures of Fluorite-Related Y2O3-Nb2O5 Solid Solutions

R. Miida, F. Sato, M. Tanaka, H. Naito and H. Arashi

Synopsis: Antiphase structures formed in submicron areas of the fluorite-related Y2O3-Nb2O5 solid solutions have been investigated by electron diffraction and microscopy.



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J. Appl. Cryst. (1997). 30, 280-293    [doi:10.1107/S0021889896013398]

The Time-of-Flight Small-Angle Neutron Diffractometer (SAD) at IPNS, Argonne National Laboratory

P. Thiyagarajan, J. E. Epperson, R. K. Crawford, J. M. Carpenter, T. E. Klippert and D. G. Wozniak

Synopsis: The design, development and performance of a time-of-flight small-angle neutron scattering instrument, SAD, are described. This provides unique advantage in monitoring a wide momentum transfer range in a single measurement and thus is effective for studies requiring information on a wider length scale such as phase transitions.



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J. Appl. Cryst. (1997). 30, 294-305    [doi:10.1107/S0021889896013556]

A General Monte Carlo Approach to Structure Solution from Powder Diffraction Data: Application to Poly(ethylene oxide)3:LiN(SO3CF3)2

Yu. G. Andreev, P. Lightfoot and P. G. Bruce

Synopsis: A new approach of solving crystal structures containing flexible molecules from powder diffraction data is described.



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J. Appl. Cryst. (1997). 30, 306-311    [doi:10.1107/S0021889896013568]

Smearing Effects Introduced by the Response Function of Position-Sensitive Gas Detectors in SAXS Experiments

F. Né, A. Gabriel, M. Kocsis and Th. Zemb

Synopsis: The response of gas-filled position-sensitive detectors shows a Gaussian peak as well as an exponential tail. Consequences of this effect on standard small-angle scattering experiments are discussed.



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J. Appl. Cryst. (1997). 30, 312-319    [doi:10.1107/S0021889896013659]

Microabsorption of X-rays in Planar Powder Samples in the Non-Symmetric Reflection Case

J. Collazo, H. Hermann, W. Pitschke and K. Wetzig

Synopsis: The microabsorption of X-rays in planar samples of random heterogeneous microstructure is analyzed theoretically for the nonsymmetric reflection case.



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J. Appl. Cryst. (1997). 30, 320-323    [doi:10.1107/S0021889897099019]

Elimination of Ghost Reflections in X-ray Diffraction Topography Using Soller Slits

E. Born, Th. Metzger and E. Willibald-Riha

Synopsis: By the use of a Soller slit in X-ray topography, disturbing ghost reflections are eliminated because their reflection direction is off the plane of the main reflection.



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J. Appl. Cryst. (1997). 30, 324-326    [doi:10.1107/S002188989601374X]

The Number of Reflections for Neutron Transmission through Cylindrical Channels

D. F. R. Mildner, H. H. Chen-Mayer, V. A. Sharov, V. S. Fokin and P. L. Reeder

Synopsis: A method is given for estimating the reflection coefficient for metal tubes from neutron transmission measurements through cylindrical channels.



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J. Appl. Cryst. (1997). 30, 327-332    [doi:10.1107/S002188989601401X]

An Incident-Beam Monitor for Use in Protein Crystallography at a Synchrotron Source

R. W. Alkire and F. J. Rotella

Synopsis: An incident-beam monitor has been developed for use in synchrotron protein crystallography. The device is compact, has wide dynamic range and can be tuned to operate with high statistical acccuracy over a broad energy range.



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J. Appl. Cryst. (1997). 30, 333-337    [doi:10.1107/S0021889896014161]

Statistical Short-Cut Methods for the Rapid Location of Peak/Anomaly Positions in Two-Dimensional Crystallographic Data Histograms. Application of Order Statistics to Crystallographic Data Processing

J. H. Reibenspies

Synopsis: Statistical methods that employ the meridian, midrange and the mean are used to determine the location of Bragg peaks in area-detector data.



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J. Appl. Cryst. (1997). 30, 338-344    [doi:10.1107/S0021889896014318]

Étude Structurale d'une Nacrite Tunisienne

A. Ben Haj Amara, J. Ben Brahim, A. Plançon, H. Ben Rhaiem et G. Besson

Synopsis: Nacrite, a polytype of kaolinite, has space group Cc and stacking mode 2M. The two successive layers can be obtained by a mirror plane parallel to the Ox axis (8.9 Å) with -0.35a interlayer shifts along the 8.9 Å axis.



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J. Appl. Cryst. (1997). 30, 345-352    [doi:10.1107/S0021889896014343]

Optimization of a Bonse-Hart Ultra-Small-Angle Neutron Scattering Facility by Elimination of the Rocking-Curve Wings

M. Agamalian, G. D. Wignall and R. Triolo

Synopsis: The Bonse-Hart ultra-small-angle technique, previously designed for X-ray studies, has been successfully adapted for neutron experiments.



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J. Appl. Cryst. (1997). 30, 353-361    [doi:10.1107/S0021889896014574]

Analysis of Small-Angle Scattering Data from Spherical Particles by both the Indirect Transform Method and the Maximum-Entropy Method

C. S. Tsao and T. L. Lin

Synopsis: Extensive comparison studies of the indirect transform method (ITM) and the maximum-entropy method were made for simulated small-angle scattering data with different noise levels for various size distributions. The ITM is found to be less vulnerable to termination effects and is successfully applied to the analysis of small-angle X-ray scattering data of a [beta]-quenched zircaloy-4 specimen.



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J. Appl. Cryst. (1997). 30, 362-367    [doi:10.1107/S002188989601494X]

Detwinning of Hemihedrally Twinned Crystals by the Least-Squares Method and its Application to a Crystal of Hydroxylamine Oxioreductase from Nitrosomanas europaea

N. Igarashi, H. Moriyama, T. Mikami and N. Tanaka

Synopsis: Detwinning of hemihedrally twinned crystals by means of the least-squares method allowed the use of twinned crystals for data collection in structure analysis.



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J. Appl. Cryst. (1997). 30, 368-382    [doi:10.1107/S0021889897000162]

A Statistical Method for the Fitting of Double-Crystal X-ray Rocking Curves

T. W. Staley and R. J. Matyi

Synopsis: A statistical method for automatically optimizing fits of X-ray rocking-curve data, using the experimental noise as a weighting criterion, is described.



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J. Appl. Cryst. (1997). 30, 383-387    [doi:10.1107/S0021889897000708]

A Synchrotron X-ray Study of Ferroelectric Switching, Domain Reversal and Piezoelectric Moduli in CsTiOAsO4, Under an Applied Electric Field

R. Bolt, J. Albertsson, G. Svensson, K. Ståhl and J. C. Hanson

Synopsis: Synchrotron X-ray diffraction experiments on thin single-crystal plates of CsTiOAsO4 polarized by a square-wave variable voltage of 20-1500 V alternately applied to each side of the crystal reveal information about the piezoelectric properties, coercive field strength and domain reversal.


short communications



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J. Appl. Cryst. (1997). 30, 388-389    [doi:10.1107/S0021889896010898]

Hydrogen-atom ordering in a single crystal of PbHASO4 monitored at 2 K intervals

C. C. Wilson

Synopsis: The single-frame method of monitoring structural changes in single crystals is applied to the study of hydrogen-atom ordering in PbHAsO4 at smaller temperature steps and shorter data-collection times than in previous work.



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J. Appl. Cryst. (1997). 30, 390-392    [doi:10.1107/S0021889896012344]

X-ray diffraction from single fibres of spider silk

A. Bram, C. I. Brändén, C. Craig, I. Snigireva and C. Riekel

Synopsis: By the use of an X-ray microbeam from a third-generation synchrotron radiation source, fibre dffraction patterns of single (<=5 [mu]m) spider silk fibres were obtained.



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J. Appl. Cryst. (1997). 30, 393-395    [doi:10.1107/S0021889896013234]

Visualization of protein crystal growth inside hanging-drop reactors of the Advanced Protein Crystallization Facility

L. Carotenuto, F. Sica, G. Sorrentino and A. Zagari

Synopsis: Laboratory equipment is described to monitor crystal growth inside the hanging-drop reactor of the Advanced Protein Crystallization Facility.



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J. Appl. Cryst. (1997). 30, 396-399    [doi:10.1107/S0021889896012551]

Computation of Bhat's OMIT maps with different coefficients

F. M. D. Vellieux and B. W. Dijkstra

Synopsis: The quality of Bhat's OMIT maps, using different amplitude coefficients for the computation of the initial electron-density distribution, was investigated.



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J. Appl. Cryst. (1997). 30, 400-401    [doi:10.1107/S0021889896015592]

A systematic analysis of weighting schemes for structure factors in macromolecular crystallography

F. M. D. Vellieux

Synopsis: The three weighting schemes for structure-factor amplitudes used in macromolecular crystallography, and the products of these weighting schemes, have been analysed.


computer programs



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J. Appl. Cryst. (1997). 30, 402-410    [doi:10.1107/S0021889896013386]

Tcl/Tk-based programs. II. CONVROT: a program to recalculate different rotation descriptions

L. M. Urzhumtseva and A. G. Urzhumtsev

Synopsis: The program CONVROT converts the rotation description from any of the widely used molecular replacement systems to any other. The corresponding rotation matrix is provided for any set of rotation parameters.


laboratory notes



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J. Appl. Cryst. (1997). 30, 411-412    [doi:10.1107/S0021889896011739]

An improved gas-stream heating device for a single-crystal diffractometer

C. Scheufler, K. V. Engel and A. Kirfel

Synopsis: An easy-to-build, easy-to-use, reliable and cheap solution for single-crystal experiments at elevated temperatures up to 1300 K is proposed.


fast communications



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J. Appl. Cryst. (1997). 30, 413-417    [doi:10.1107/S0021889897002525]

The Fddd four-circle diffractometer for single-crystal X-ray studies at temperatures down to 9 K

R. C. B. Copley, A. E. Goeta, C. W. Lehmann, J. C. Cole, D. S. Yufit, J. A. K. Howard and J. M. Archer

Synopsis: The Fddd four-circle diffractometer system has been developed to perform X-ray diffraction experiments at temperatures as low as 9 K.


software reviews



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J. Appl. Cryst. (1997). 30, 418-419    [doi:10.1107/S0021889897003026]

Crystallographica - a software toolkit for crystallography


books received



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J. Appl. Cryst. (1997). 30, 419    [doi:10.1107/S0021889897099007]

Handbook of crystal growth. Vol. 2: Bulk crystal growth. a: Basic techniques; b: Growth mechanisms and dynamics edited by D. T. J. Hurle



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J. Appl. Cryst. (1997). 30, 419    [doi:10.1107/S0021889897098993]

Handbook of crystal growth. Vol. 3: Thin films and epitaxy. a: Basic techniques; b: Growth mechanisms and dynamics edited by D. T. J. Hurle



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J. Appl. Cryst. (1997). 30, 419    [doi:10.1107/S0021889897098981]

Molecular beam epitaxy. 2nd edition edited by M. A. Herman and H. Sitter


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