Product category:
Proteomics
News Release from: Bruker Daltonics | Subject: Autostructure program suite
Edited by the Laboratorytalk Editorial
Team on 01 September 2005
Software determines 3D crystal
structures
Bruker AXS has launched Autostructure, a program suite for automatically determining three-dimensional (3D) crystal structures of organic, mineralogical and inorganic molecules from X-ray data
At the 2005 International Union of Crystallography congress, held recently in Florence, Italy, Bruker AXS launched Autostructure, a program suite for automatically determining three-dimensional (3D) crystal structures of organic, mineralogical and inorganic molecules from X-ray data Its algorithms allow solving and refining structural parameters routinely without manual interaction, says the company
This article was originally published on Laboratorytalk on 4 Jun 2008 at 8.00am (UK)
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While Autostructure is designed primarily for use in chemical crystallography.
It can also successfully handle peptide and small protein structures of moderate resolution.
The result of a collaboration with the University of Durham, the program suite requires only approximate information on elemental composition from the user.
It then processes diffraction intensity data and cascades through Patterson, direct and dual-space methods to propose a structure model.
Subsequent refinement cycles of the atomic positional and displacement parameters yield a highly accurate 3D representation of the molecule.
Michael Ruf, director of chemical crystallography software at Bruker AXS, said: "After having revolutionised chemical crystallography with the extremely successful introduction of CCD X-ray detector technology more than ten years ago, Bruker AXS is now launching the first commercially available fully automatic structure determination software for X-ray crystal structures.
"With Autostructure, we can now provide the crucial tool that was missing so far to make accurate chemical X-ray structure determination as easy as running an IR spectrum".
Judith Howard, fellow of the Royal Society at the University of Durham, UK, commented further: "Not only does Autostructure make X-ray structural analysis easier, more accessible for non-experts and much less time-consuming, but importantly it can also substantially increase the accuracy of small molecule 3D structure determination.
"Unlike previous attempts at fully automated structure determination, it includes widespread knowledge about the underlying chemistry and thus knows which bonds are physically reasonable.
"Also, the code contains an extensive suite of geometric and database checks to verify the accuracy of the solution". Request a free brochure from Bruker Daltonics ...
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