Frequency distribution of the reduced unit cells of centred lattices from the Protein Data Bank.

IF 1.8 4区材料科学

Acta Crystallographica Section A Pub Date : 2012-03-01 Epub Date: 2012-01-12 DOI:10.1107/S0108767311052263

Kunchithapadam Swaminathan

引用次数: 1

Abstract

In crystallography, a centred conventional lattice unit cell has its corresponding reduced primitive unit cell. This study presents the frequency distribution of the reduced unit cells of all centred lattice entries of the Protein Data Bank (as of 23 August 2011) in four unit-cell-dimension-based groups and seven interaxial-angle-based subgroups. This frequency distribution is an added layer of support during space-group assignment in new crystals. In addition, some interesting patterns of distribution are discussed as well as how some reduced unit cells could be wrongly accepted as primitive lattices in a different crystal system.

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蛋白质数据库中中心格的约简单位细胞的频率分布。

在晶体学中，有中心的常规晶格单元格有其相应的简化原始单元格。本研究展示了蛋白质数据库(截至2011年8月23日)中所有中心晶格条目的简化单位细胞在四个基于单位细胞维的组和七个基于轴间角的亚组中的频率分布。这种频率分布是在新晶体的空间群分配过程中增加的一层支持。此外，还讨论了一些有趣的分布模式，以及在不同的晶体体系中，一些简化的单位胞是如何被错误地接受为原始晶格的。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Acta Crystallographica Section A 化学-晶体学

自引率

11.10%

发文量

审稿时长

3 months

期刊介绍： Acta Crystallographica Section A: Foundations and Advances publishes articles reporting advances in the theory and practice of all areas of crystallography in the broadest sense. As well as traditional crystallography, this includes nanocrystals, metacrystals, amorphous materials, quasicrystals, synchrotron and XFEL studies, coherent scattering, diffraction imaging, time-resolved studies and the structure of strain and defects in materials. The journal has two parts, a rapid-publication Advances section and the traditional Foundations section. Articles for the Advances section are of particularly high value and impact. They receive expedited treatment and may be highlighted by an accompanying scientific commentary article and a press release. Further details are given in the November 2013 Editorial. The central themes of the journal are, on the one hand, experimental and theoretical studies of the properties and arrangements of atoms, ions and molecules in condensed matter, periodic, quasiperiodic or amorphous, ideal or real, and, on the other, the theoretical and experimental aspects of the various methods to determine these properties and arrangements.