ShelXle: a Qt graphical user interface for SHELXL
Reads0
Chats0
TLDR
ShelXle is a user-friendly graphical user interface forSHELXL that combines an editor with syntax highlighting for SHELXL-associated files with an interactive graphical display for visualization of a three-dimensional structure.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 (Fo) and difference density (Fo–Fc) 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.read more
Citations
More filters
Journal ArticleDOI
Crystal structure refinement with SHELXL
TL;DR: New features added to the refinement program SHELXL since 2008 are described and explained.
Journal ArticleDOI
Comparison of silver and molybdenum microfocus X-ray sources for single-crystal structure determination
TL;DR: A detailed comparison of single-crystal diffraction data collected with Ag Kα and Mo’™Kα microsources (IµS) indicates that the Ag”Kα data are better when absorption is significant.
Journal ArticleDOI
Ion permeation in K + channels occurs by direct Coulomb knock-on
TL;DR: In this article, Coulomb repulsion between adjacent ions is found to be the key to high-efficiency K(+) conduction, and the model offers an intuitive explanation for the high throughput rates of k(+) channels.
Journal ArticleDOI
Plasmonic twinned silver nanoparticles with molecular precision
Huayan Yang,Yu Wang,Xi Chen,Xiaojing Zhao,Lin Gu,Huaqi Huang,Juanzhu Yan,Chaofa Xu,Gang Li,Junchao Wu,Alison J. Edwards,Birger Dittrich,Zichao Tang,Zichao Tang,Dongdong Wang,Lauri Lehtovaara,Hannu Häkkinen,Nanfeng Zheng +17 more
TL;DR: The Ag nanoparticles reported in this work serve as excellent models to understand the detailed structure distortion within twinned metal nanostructures and also how silver nanoparticles can span from the molecular to the metallic regime.
References
More filters
Journal ArticleDOI
A short history of SHELX
TL;DR: This paper could serve as a general literature citation when one or more of the open-source SH ELX programs (and the Bruker AXS version SHELXTL) are employed in the course of a crystal-structure determination.
Journal ArticleDOI
Features and development of Coot.
TL;DR: Coot is a molecular-graphics program designed to assist in the building of protein and other macromolecular models and the current state of development and available features are presented.
Journal ArticleDOI
OLEX2: a complete structure solution, refinement and analysis program
TL;DR: OLEX2 seamlessly links all aspects of the structure solution, refinement and publication process and presents them in a single workflow-driven package, with the ultimate goal of producing an application which will be useful to both chemists and crystallographers.
Journal ArticleDOI
WinGX suite for small-molecule single-crystal crystallography
TL;DR: The category Computer Program Abstracts provides a rapid means of communicating up-to-date information concerning both new programs or systems and signi®cant updates to existing ones.
Journal ArticleDOI
Structure validation in chemical crystallography
TL;DR: This paper reports on the current status of structure validation in chemical crystallography and describes the current state of research in this area.