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Crystal structure refinement - A crystallographers guide to SHELXL

机译:完善晶体结构-SHELXL的晶体学家指南

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This newest addition to the IUCr series of Texts on Crystallography, provides an interesting complement to the two immediately previous issues in the series, i.e. Crystal structure analysis: principles and practice, edited by W. Clegg and Fundamentals of crystallography, second edition, edited by C. Giacovazzo (both also published by Oxford University Press). The book assumes that the reader has an understanding of the fundamentals of X-ray crystallography and contains virtually no theoretical background on this subject, save that required for an explanation of program options. It is essentially intended for the practical crystallographer, and is a highly focused text, dealing, as the title suggests, specifically with crystal structure refinement using George Sheldrick's well known SHELXL program. The book is edited by P. Muller, who is currently Director of X-ray Diffraction facilities, Department of Chemistry at MIT, Cambridge, U.S.A. He has spent many years in the Sheldrick laboratory at Gottingen, and is so eminently placed to write this book. It contains a foreword by George Sheldrick, describing the historical development of SHELX, and eight chapters written by Peter Muller, dealing in depth with topics such as crystal structure refinement, treatment of hydrogen atoms, atom type assignment, disorder, pseudo-symmetry and artefacts. There are also excellent contributions by Regine Herbst-Irmer on twinning and one by Ton Spek on the important topic of structure validation. Though the book is primarily aimed at the small-molecule marked, the SHELXL program is increasingly used for refinement of high-resolution protein data sets. In view of this, there is a chapter by Thomas Schneider on protein refinement, and one by Michael Sawaya on protein structure validation. This book is appropriate for the graduate student, who though perhaps not specialising in X-ray crystallography, desires to have a firm practical grasp of the topic, and of the use of the SHELXL program. It comprises 227 pages of text, with a reasonably extensive bibliography and a list of useful websites (checked on November 24, 2005). The book is well laid out, with many useful figures. My only criticism of the presentation is that the printed line-spacing (in my copy at least) is sometimes variable, giving an unprofessional appearance for certain pages.
机译:IUCr晶体学文本系列的最新内容为该系列中的前两个问题提供了有趣的补充,即晶体结构分析:原理和实践,由W. Clegg和晶体学基础,第二版,由W. Clegg编辑。 C. Giacovazzo(均由牛津大学出版社出版)。该书假定读者已经了解了X射线晶体学的基本知识,并且几乎没有关于该主题的理论背景,除了说明程序选项所需的背景知识之外。它本质上是供实用的晶体学专家使用的,并且是一个高度集中的文本,如标题所示,特别涉及使用George Sheldrick著名的SHELXL程序进行晶体结构细化。这本书是由P. Muller编辑的。P。Muller目前是美国剑桥大学麻省理工学院化学系X射线衍射设备主任。他在哥廷根的Sheldrick实验室工作了多年,因此非常有资格撰写这本书。它包含乔治·谢尔德里克(George Sheldrick)的前言,描述了SHELX的历史发展;彼得·穆勒(Peter Muller)撰写的八章,深入探讨了晶体结构细化,氢原子的处理,原子类型分配,无序,伪对称和伪像等主​​题。 。 Regine Herbst-Irmer在孪生方面也做出了杰出贡献,Ton Spek在结构验证这一重要主题上也做出了杰出贡献。尽管该书主要针对标记的小分子,但SHELXL程序越来越多地用于改进高分辨率蛋白质数据集。有鉴于此,托马斯·施耐德(Thomas Schneider)撰写了一章有关蛋白质精制的文章,迈克尔·萨瓦(Michael Sawaya)撰写了有关蛋白质结构验证的一章。本书适合于研究生,尽管他们可能不专门研究X射线晶体学,但希望对本主题和SHELXL程序的使用有牢固的实践掌握。它包含227页文本,并带有相当广泛的书目和一系列有用的网站(于2005年11月24日检查)。这本书布局合理,有许多有用的数字。我对演示文稿的唯一批评是印刷的行距(至少在我的副本中)有时是可变的,某些页面的外观很不专业。

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