Software determines 3D crystal structures from X-ray data.
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Press Release Summary:
AUTOSTRUCTURE(TM) provides fully automatic determination of 3D crystal structure of organic, mineralogical, and inorganic molecules from X-ray data. Requiring only approximate information on elemental composition from user, software processes diffraction intensity data and cascades through Patterson, direct, and dual space methods to propose structure model within seconds. Algorithms allow solving and refining structural parameters routinely without manual interaction.
Original Press Release:
Bruker AXS Announces AUTOSTRUCTURE(TM) Software for Automated X-Ray Structure Determination
FLORENCE, Italy -- Aug 23, 2005 -- At the 2005 International Union of Crystallography (IUCr) Congress in Florence, Italy, Bruker AXS Inc. today announces the launch of AUTOSTRUCTURE(TM), a ground-breaking program suite for fully automatic determination of 3D crystal structures of organic, mineralogical and inorganic molecules from X-ray data. Its novel algorithms allow solving and refining structural parameters routinely without manual interaction. While AUTOSTRUCTURE is primarily targeted 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, 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 within seconds. 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. 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. 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."
IUCr2005, the XX Congress and General Assembly of the International Union of Crystallography, is being held from August 23 through 31 at the Fortezza da Basso in Florence, Italy; AUTOSTRUCTURE will be demonstrated at the Bruker AXS booth #9.
About Bruker Biosciences (NASDAQ: BRKR)
Bruker BioSciences Corporation, headquartered in Billerica, Massachusetts, is the publicly traded parent company of Bruker AXS Inc. and Bruker Daltonics Inc. Bruker AXS is a leading worldwide developer and provider of advanced X-ray systems which provide solutions for molecular and elemental analysis by X-ray crystallography, X-ray diffraction and X-ray fluorescence. Its integrated systems, which have particular application in the drug discovery and materials science fields, provide customers with high throughput capabilities to determine the structure of specific molecules, such as proteins, and to characterize and determine the composition of materials. Bruker Daltonics is a leading developer and provider of innovative life science tools based on mass spectrometry. For more information, please visit www.bruker-axs.com and www.bruker-biosciences.com
For Further Information:
Dr. Roger Durst
Executive Vice President
Bruker AXS Inc.
Tel.: +1-608-276-3066
roger.durst@bruker-axs.com
