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ISSN: 2053-2733

January 2024 issue

Highlighted illustration

Cover illustration: In this issue, Matinyan et al. [Acta Cryst. (2024), A80, 1–17] extensively review the application of deep learning and artificial intelligence (AI) in protein crystallography. The cover image was generated by DALL·E in response to the prompt `A depiction of a protein crystal structure surrounded by abstract representations of digital data and AI algorithms, highlighting the data-driven approach in protein crystallography'.

advances

lead articles


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Deep learning applications are increasingly dominating many areas of science. This paper reviews their relevance for and impact on protein crystallography.

foundations

crystal lattices


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Crystal nets are popular discrete representations of crystal structures, and a recent generalization of voltage graphs allows for a representation of a crystal net as a component of a graph derived from a putative quotient graph labeled by voltages and point groups; this component is realized by successively generating its edges and vertices.

research papers


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The symmetry groups of two-way twofold fabrics and three-way threefold fabrics are derived, including geometric representations of all possible layer symmetry group structures. A method to arrive at a two-way twofold fabric or a three-way threefold fabric with a given symmetry group type is discussed, using tools in color symmetry theory.

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The distribution of aluminium cations in natural tectosilicates is shown to satisfy the concepts of maximal independence and maximum symmetry.

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The skeletal net concept is introduced into the scheme of hierarchical topological analysis of crystal structures to provide the simplest way of describing structure connectivity. Examples, which illustrate the advantages of such analysis, are considered for elements, intermetallics, ionic and coordination compounds, and molecular crystals.

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The diffraction pattern from the quasicrystalline `hat monotile' is periodic with sixfold chiral symmetry, p6. Triangular patches of discrete satellite reflections appear near the 2/3 2/3 hexagonal reciprocal-lattice locations.

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The synthesis of molecular Borromean rings and other links is an active area of chemical research. Hypothetical 1-, 2- and 3-periodic molecular structures are described with the Borromean property that, although no two rings or chains are linked, the structures are interlocked and do not fall apart.

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Two-periodic chain mail polycatenane structures with one kind of vertex are presented. Twenty-four infinite families are identified, with hexagonal, tetragonal or rectangular symmetry.

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An algorithm is presented for determining the spin symmetry operations of a given spin arrangement. Spin symmetry operations of a spin space group act simultaneously on both the spatial and spin coordinates of the spin arrangement.

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Some advantages of filtering of digital reflection high-energy electron diffraction (RHEED) patterns are shown.

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All the possibilities for permissible (mismatch-free) walls between monoclinic domains of pseudocubic ferroic perovskites are analyzed. Analytical expressions are derived for the orientation of such walls, the orientation relationship between the lattice vectors and the separation between Bragg peaks diffracted from matched domains.

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Analytical representations of X-ray form factors for ions are examined based on the inverse Mott–Bethe formula. Twelve sources of form-factor data spanning the period 1961–2023 and representing various ranges and grids in sinθ/λ and different precisions are analysed. Generally, 96.1% of all form factors are exactly reproduced by the analytical models.

obituaries


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Obituary for Professor Dr Hendrik (Henk) Schenk.
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