

Cover illustration: Protein crystals in a 2 µl gelled microbatch drop dispensed automatically under oil. Courtesy of A. Moreno, E. Saridakis & N. E. Chayen [J. Appl. Cryst. (2002), 35, 140142]. 
J. Appl. Cryst. (2003). 36, 16 [ doi:10.1107/S0021889802016291 ] Simultaneous light and smallangle neutron scattering on aggregating concentrated colloidal suspensionsS. Romer, C. Urban, V. Lobaskin, F. Scheffold, A. Stradner, J. Kohlbrecher and P. SchurtenbergerSynopsis: The onset of aggregation and the solgel transition in concentrated destabilized polystyrene sphere suspensions is investigated using a combination of timeresolved smallangle neutron scattering and diffusing wave spectroscopy. Online 21 January 2003 
J. Appl. Cryst. (2003). 36, 713 [ doi:10.1107/S0021889802022112 ] Singlecrystal structure validation with the program PLATONA. L. SpekSynopsis: This paper describes the concepts of validation and the classes of checks that are carried out by the program PLATON as part of the IUCr checkCIF facility. PLATON validation can be run at any stage of the structure refinement, independent of the structure determination package used, and is recommended for use as a routine tool during or at least at the completion of every structure determination. Online 21 January 2003 
J. Appl. Cryst. (2003). 36, 1422 [ doi:10.1107/S0021889802017399 ] Determination of the stress orientation distribution function using pulsed neutron sourcesY. D. Wang, X.L. Wang, A. D. Stoica, J. W. Richardson and R. Lin PengSynopsis: The stress orientation distribution function (SODF) was recently introduced as a meanfield representation to describe the grainorientation dependence of intergranular stress. A method is developed for constructing the SODF from strain pole figures measured with a pulsed neutron source and demonstrated with coldrolled interstitialfree steel. Online 21 January 2003 
J. Appl. Cryst. (2003). 36, 2328 [ doi:10.1107/S0021889802017594 ] New method for determining hexagonal direction indices and their relationship to crystallographic directionsD. C. Hofmann and V. A. LubardaSynopsis: A new method for determining the hexagonal direction indices is introduced, which is more practical than other commonly used methods. The relationship between the crystallographic directions and the hexagonal direction indices for facecentred cubic crystals is derived. Online 21 January 2003 
J. Appl. Cryst. (2003). 36, 2933 [ doi:10.1107/S0021889802017740 ] New fivecircle diffractometer for referencebeam diffraction studiesD. Pringle and Q. ShenSynopsis: The design and implementation of a new fivecircle diffractometer for a referencebeam oscillation camera setup are presented. Online 21 January 2003 
J. Appl. Cryst. (2003). 36, 3442 [ doi:10.1107/S0021889802018265 ] Improved dihedralangle restraints for protein structure refinementJ. P. PriestleSynopsis: Dihedral angles from 46 ultrahighresolution protein structures have been examined to derive dihedralangle restraints for protein structure refinement. Many of the dihedralangle propensities and distributions found are at variance with current dihedralangle restraints as implemented in the programs XPLOR and CNS, and improved values are suggested. Online 21 January 2003 
J. Appl. Cryst. (2003). 36, 4347 [ doi:10.1107/S0021889802018319 ] Energydispersive Xray diffraction on thin films and its application to superconducting samplesV. Rossi Albertini, B. Paci, S. Meloni, R. Caminiti and L. BencivenniSynopsis: HighT_{c} YBCO superconducting thin films have been studied by energydispersive Xray diffraction. Rocking curves of all the accessible diffraction peaks were measured simultaneously, preventing the problems of reproducibility of the experimental conditions during an angular scan. Online 21 January 2003 
J. Appl. Cryst. (2003). 36, 4852 [ doi:10.1107/S0021889802018617 ] Concentration dependence of the modulation parameter with the lockin phase transition in the system K_{2}Mo_{x}W_{1x}O_{4}B. Bzowski, H. Duda, J. Kusz, J. Warczewski, M. Behruzi and Th. HahnSynopsis: The phase diagram of K_{2}Mo_{x}W_{1x}O_{4}, both on heating and cooling, is presented. The observed nearly linear character of the concentration dependence of the modulation parameter p at 693 K (both after heating and cooling) indicates the existence of a continuous series of incommensurate structures in the concentration interval 0 x 1. Online 21 January 2003 
J. Appl. Cryst. (2003). 36, 5364 [ doi:10.1107/S0021889802018708 ] Improved measures of quality for the atomic pair distribution functionP. F. Peterson, E. S. Bozin, Th. Proffen and S. J. L. BillingeSynopsis: A practical scheme is given for optimizing totalscattering structure functions, S(Q), for direct Fourier transform. Online 21 January 2003 
J. Appl. Cryst. (2003). 36, 6573 [ doi:10.1107/S0021889802018691 ] Numerical computation of critical properties and atomic basins from threedimensional grid electron densitiesC. Katan, P. Rabiller, C. Lecomte, M. Guezo, V. Oison and M. SouhassouSynopsis: InteGriTy, a software package to compute topological properties of electron densities given on threedimensional grids, is presented. Online 21 January 2003 
J. Appl. Cryst. (2003). 36, 7479 [ doi:10.1107/S002188980201926X ] Assessment of the Xray diffractionabsorption method for quantitative analysis of largely amorphous pharmaceutical compositesP. Bergese, I. Colombo, D. Gervasoni and L. E. DeperoSynopsis: The paper deals with a challenging topic of physical pharmacy, possibly concerning other emerging research fields: the determination of the weight fraction of a crystalline phase in largely amorphous composites. A quantitative Xray diffraction (QXRD) analysis method, based on the assessment of the classic diffractionabsorption approach, is presented and discussed. Online 21 January 2003 
J. Appl. Cryst. (2003). 36, 8085 [ doi:10.1107/S0021889802019568 ] A heating stage up to 1173 K for Xray diffraction studies in the whole orientation spaceR. Resel, E. Tamas, B. Sonderegger, P. Hofbauer and J. KeckesSynopsis: A multipurpose heating attachment designed primarily for Xray fourcircle diffractometers but applicable also for classical powder diffraction is presented. When working in reflection geometry, the aircooled heating stage allows diffraction studies to be performed on platelike samples up to 1173 K in the whole orientation space. Online 21 January 2003 
J. Appl. Cryst. (2003). 36, 8695 [ doi:10.1107/S0021889802019878 ] Indexing of powder diffraction patterns by iterative use of singular value decompositionA. A. CoelhoSynopsis: A fast method for indexing powder diffraction patterns has been developed for large and small lattices of all symmetries. Comparison with three of the most popular indexing programs has shown that the present method is more successful at indexing simulated data. Online 21 January 2003 
J. Appl. Cryst. (2003). 36, 96102 [ doi:10.1107/S0021889802020095 ] Structural characterization of thin films of the SrBi_{2}Nb_{2}O_{9} ferroelectric Aurivillius phase epitaxially grown on (110)SrTiO_{3}J.R. Duclère, M. GuillouxViry and A. PerrinSynopsis: This paper reports on the epitaxial growth of thin films of the ferroelectric Aurivillius phase SrBi_{2}Nb_{2}O_{9} on (110)SrTiO_{3} singlecrystal substrates and discusses the film orientation and the filmsubstrate interface formation. In addition, a possible misinterpretation of the growth direction, due to a specific artifact, is highlighted. Online 21 January 2003 
J. Appl. Cryst. (2003). 36, 103108 [ doi:10.1107/S0021889802020101 ] Identification and characterization of a novel MnN nitride formed in FeMnN alloyM. Gouné, A. Redjaïmia, T. Belmonte and H. MichelSynopsis: An unexpected metastable Mn nitride phase ('), formed throughout the ferritic matrix of an FeMn (1.62 wt% Mn) alloy during a nitriding treatment at 843 K for 8 h, adopts the form of plates. Its crystal structure is established by electron microdiffraction in conjunction with grouptheory analysis. Online 21 January 2003 
J. Appl. Cryst. (2003). 36, 109116 [ doi:10.1107/S0021889802020356 ] Model calculations for the spinecho smallangle neutronscattering correlation functionO. Uca, W. G. Bouwman and M. T. RekveldtSynopsis: Spinecho smallangle neutron scattering (SESANS) is a new kind of SANS technique enabling measurements to be made directly in real space from a range of a few nanometres up to micrometres. In this paper it is shown that SESANS measures correlations directly. Online 21 January 2003 
J. Appl. Cryst. (2003). 36, 117124 [ doi:10.1107/S0021889802020368 ] Realspace interpretation of spinecho smallangle neutron scatteringT. Krouglov, I. M. de Schepper, W. G. Bouwman and M. T. RekveldtSynopsis: Realspace interpretation of spinecho smallangle neutron scattering (SESANS) is presented. The SESANS correlation function is calculated analytically for Gaussian coils, and solid and hollow spheres. Online 21 January 2003 
J. Appl. Cryst. (2003). 36, 125128 [ doi:10.1107/S0021889802020502 ] How rootmeansquare distance (r.m.s.d.) values depend on the resolution of protein structures that are comparedO. CarugoSynopsis: The relationship between the crystallographic resolution and the rootmeansquare distance of protein structure pairs is presented. This is important to help avoid missing a similarity that could otherwise be hidden by differing accuracies of two protein structures. Online 21 January 2003 
J. Appl. Cryst. (2003). 36, 129136 [ doi:10.1107/S0021889802020526 ] A new approach to the solution of the TakagiTaupin equations for Xray optics: application to a thermally deformed crystal monochromatorV. Mocella, W.K. Lee, G. Tajiri, D. Mills, C. Ferrero and Y. EpelboinSynopsis: A new computational approach to the TakagiTaupin equations for the analysis of Xray optics is presented and applied to heatloaded synchrotron monochromators. The new numerical approach is based on the assumption that the incoming wave is completely incoherent (incoherent point source). Online 21 January 2003 
J. Appl. Cryst. (2003). 36, 137140 [ doi:10.1107/S0021889802021386 ] Orientation relationship of Widmannstätten plates in an iron meteorite measured with highenergy synchrotron radiationH. J. Bunge, W. Weiss, H. Klein, L. Wcislak, U. Garbe and J. R. SchneiderSynopsis: The orientation relationship of the transformation from f.c.c. to b.c.c. structure, measured with highenergy synchrotron radiation in an iron meteorite, consists of a continuous range of coplanar variants extending from the NishiyamaWassermann to the KurdjumovSachs relationship, as well as a narrow transition path between noncoplanar variants. Online 21 January 2003 
J. Appl. Cryst. (2003). 36, 141145 [ doi:10.1107/S0021889802021878 ] Reversible displacive phase transition in [Ni(en)_{3}]^{2+}(NO_{3}^{})_{2}: a potential temperature calibrant for areadetector diffractometersL. J. Farrugia, P. Macchi and A. SironiSynopsis: The coordination complex [Ni(en)_{3}]^{2+}(NO)_{2} (en = 1,2diaminoethane) undergoes a sharp reversible displacive phase transition at 109 K, changing space group from P6_{3}22 above the transition temperature to P6_{5}22 below. The phase change is accompanied by a tripling of the c axis on cooling, resulting in an easy detection of the transition in images from areadetector diffractometers. Online 21 January 2003 
J. Appl. Cryst. (2003). 36, 146153 [ doi:10.1107/S0021889802019362 ] Modelling Xray diffraction by lamellar structures composed of electrically charged layersA. PlançonSynopsis: A new modelling of mixedlayer minerals containing electrically charged layers is presented along with the mathematical formalism for the diffracted intensities of such a model. Online 21 January 2003 
J. Appl. Cryst. (2003). 36, 154157 [ doi:10.1107/S0021889802019866 ] Xray diffraction from inhomogeneous thin films of nanometre thickness: modelling and experimentF. Bocquet, P. Gergaud and O. ThomasSynopsis: The diffraction of Xrays by a thin layer (of the order of a few nanometres) with a gradient in interplanar spacings is considered. It is shown that optical coherence over the film thickness leads to diffraction peak positions that no longer obey Bragg's law. Online 21 January 2003 
J. Appl. Cryst. (2003). 36, 158159 [ doi:10.1107/S0021889802021738 ] MLMF: leastsquares approximation of likelihoodbased refinement criteriaP. Afonine, V. Y. Lunin and A. UrzhumtsevSynopsis: A computer program that calculates the parameters of the quadratic approximation of the maximumlikelihood criterion is proposed. The obtained parameters can be used in conventional leastsquares refinement programs in order to improve the refinement procedure. Online 21 January 2003 
J. Appl. Cryst. (2003). 36, 160162 [ doi:10.1107/S0021889802021581 ] Computer program ANIZC for the calculation of diffraction contrast factors of dislocations in elastically anisotropic cubic, hexagonal and trigonal crystalsA. Borbély, J. DragomirCernatescu, G. Ribárik and T. UngárSynopsis: The computer program ANIZC calculates the diffraction contrast factors of dislocations in anisotropic cubic, hexagonal and trigonal crystals. Online 21 January 2003 
J. Appl. Cryst. (2003). 36, 163164 [ doi:10.1107/S0021889802019209 ] Preliminary tests on the use of an acoustic levitator for liquid Xray diffraction experimentsY. Cerenius, Å. Oskarsson, S. Santesson, S. Nilsson and L. KlooSynopsis: Some preliminary tests at the crystallography beamline I711 at the MAX II synchrotron in Lund, Sweden, have shown that it is possible to use acoustical levitation to keep a droplet of liquid and solid (powder) samples in an Xray beam for a sufficient time for collection of the Xray diffraction pattern. Online 21 January 2003 
J. Appl. Cryst. (2003). 36, 165166 [ doi:10.1107/S0021889802019623 ] A simple and rapid method for mounting protein crystals at room temperatureA. Mac Sweeney and A. D'ArcySynopsis: The use of a capillaryenclosed loop to simplify roomtemperature data collection is described. Online 21 January 2003 
J. Appl. Cryst. (2003). 36, 167168 [ doi:10.1107/S0021889802019489 ] WAP: water analysis package  a Webbased package to calculate geometrical parameters between water oxygen and protein atomsV. Shanthi, C. K. Rajesh, J. Jayalakshmi, V. G. Vijay and K. SekarSynopsis: Interactive Webbased software, Water Analysis Package (WAP), has been developed to calculate the distances between water oxygen atoms and protein atoms. The package incorporates all the threedimensional crystal structures available in the Protein Data Bank (the atomic coordinates being updated regularly from the RCSBPDB server), as well as offering the option to upload the atomic coordinates (PDB format) of new structures from the client system. Online 21 January 2003 
J. Appl. Cryst. (2003). 36, 169170 [ doi:10.1107/S0021889803000979 ] Structure determination from powder diffraction dataOnline 21 January 2003 
J. Appl. Cryst. (2003). 36, 170 [ doi:10.1107/S0021889803001420 ] Perovskites modern and ancientOnline 21 January 2003 
J. Appl. Cryst. (2003). 36, 171176 [ doi:10.1107/S0021889802023178 ] Notes for authors 2003Online 21 January 2003 
J. Appl. Cryst. (2003). 36, 177 [ doi:10.1107/S0021889803001468 ] Boris Zvyagin (19212002)Online 21 January 2003 
J. Appl. Cryst. (2003). 36, 178179 forthcoming meetings and short courses 
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