Sheldrick George M
Department of Structural Chemistry, University of Goettingen, Tammannstrasse 4, D-37077 Goettingen, Germany.
Acta Crystallogr A. 2008 Jan;64(Pt 1):112-22. doi: 10.1107/S0108767307043930. Epub 2007 Dec 21.
An account is given of the development of the SHELX system of computer programs from SHELX-76 to the present day. In addition to identifying useful innovations that have come into general use through their implementation in SHELX, a critical analysis is presented of the less-successful features, missed opportunities and desirable improvements for future releases of the software. An attempt is made to understand how a program originally designed for photographic intensity data, punched cards and computers over 10000 times slower than an average modern personal computer has managed to survive for so long. SHELXL is the most widely used program for small-molecule refinement and SHELXS and SHELXD are often employed for structure solution despite the availability of objectively superior programs. SHELXL also finds a niche for the refinement of macromolecules against high-resolution or twinned data; SHELXPRO acts as an interface for macromolecular applications. SHELXC, SHELXD and SHELXE are proving useful for the experimental phasing of macromolecules, especially because they are fast and robust and so are often employed in pipelines for high-throughput phasing. This paper could serve as a general literature citation when one or more of the open-source SHELX programs (and the Bruker AXS version SHELXTL) are employed in the course of a crystal-structure determination.
本文介绍了SHELX计算机程序系统从SHELX - 76发展到如今的历程。除了识别那些通过在SHELX中实现而被广泛应用的有用创新之外，还对该软件不太成功的特性、错失的机会以及未来版本中值得改进的地方进行了批判性分析。人们试图去理解，一个最初为处理摄影强度数据、穿孔卡片以及比现代普通个人计算机慢一万多倍的计算机而设计的程序，是如何存活至今的。尽管有客观上更优越的程序，但SHELXL仍是小分子精修中使用最广泛的程序，SHELXS和SHELXD则常用于结构解析。SHELXL在针对高分辨率或孪晶数据的大分子精修方面也占有一席之地；SHELXPRO作为大分子应用的接口。SHELC、SHELD和SHELE在大分子的实验相位确定中被证明是有用的，特别是因为它们速度快且稳健，所以经常用于高通量相位测定的流程中。当在晶体结构测定过程中使用一个或多个开源SHELX程序（以及布鲁克AXS版本的SHELXTL）时，本文可作为一般文献引用。
