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AUTOSTRUCTURE™ Software for Automated X-Ray Structure Determination

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Bruker AXS Inc. has announced the launch of AUTOSTRUCTURE™, a program suite for fully automatic determination of 3D crystal structures of organic, mineralogical and inorganic molecules from X-ray data, at the 2005 International Union of Crystallography (IUCr) Congress in Florence, Italy.

Its algorithms are designed to allow solving and refining structural parameters routinely without manual interaction. While AUTOSTRUCTURE is primarily targeted for use in chemical crystallography, it can also handle peptide and small protein structures of moderate resolution.

Bruker claims that, the result of collaboration with the University of Durham, AUTOSTRUCTURE 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.

According to Bruker, subsequent refinement cycles of the atomic positional and displacement parameters yield a highly accurate 3D representation of the molecule.

Dr. Michael Ruf, Director of Chemical Crystallography Software at Bruker AXS, stated, "After having revolutionized chemical crystallography with the extremely successful introduction of CCD X-ray detector technology more than 10 years ago, Bruker AXS is now launching the first commercially available fully automatic structure determination software for X-ray crystal structures."

He adds, "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."

Professor 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."

He adds, "Unlike previous attempts at fully automated structure determination, AUTOSTRUCTURE 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."