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. 2011 Dec 1;44(Pt 6):1281-1284.
doi: 10.1107/S0021889811043202. Epub 2011 Nov 12.

ShelXle: a Qt graphical user interface for SHELXL

Christian B Hübschle  1 , George M Sheldrick, Birger Dittrich
Affiliations

ShelXle: a Qt graphical user interface for SHELXL

Christian B Hübschle et al. J Appl Crystallogr. .

Abstract

ShelXle is a graphical user interface for SHELXL [Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122], currently the most widely used program for small-molecule structure refinement. It combines an editor with syntax highlighting for the SHELXL-associated .ins (input) and .res (output) files with an interactive graphical display for visualization of a three-dimensional structure including the electron density (F(o)) and difference density (F(o)-F(c)) maps. Special features of ShelXle include intuitive atom (re-)naming, a strongly coupled editor, structure visualization in various mono and stereo modes, and a novel way of displaying disorder extending over special positions. ShelXle is completely compatible with all features of SHELXL and is written entirely in C++ using the Qt4 and FFTW libraries. It is available at no cost for Windows, Linux and Mac-OS X and as source code.

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Figures

Figure 1
Figure 1
(a) The GUI of ShelXle, displaying the structure of thymidine at 20 K (Hübschle et al., 2008 ▶). The F o–F c map at 0.25 e Å−3 shows features of bonding and lone-pair electron density. Atom O2 is currently selected. (b) An enlargement of the lower-right corner of the screenshot above.
Figure 2
Figure 2
An early refinement state of roxithromycin (Holstein et al., 2010 ▶), showing difference electron density. Missing and erroneously placed H atoms are clearly visible.
Figure 3
Figure 3
A toluene molecule disordered over an inversion centre refined in a ‘PART -1’ environment. The symmetry-equivalent molecule is visualized as a pale-blue ‘ghost’ molecule.
See this image and copyright information in PMC

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