On the Application of the Minimal Principle to Solve Unknown Structures

The Shake-and-Bake method of structure determination is a new direct methods phasing algorithm based on a minimum-variance, phase invariant residual, which is referred to as the minimal principle. Previously, the algorithm had been applied only to known structures. This algorithm has now been applie...

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Bibliographic Details
Published in:Science (American Association for the Advancement of Science) 1993-03, Vol.259 (5100), p.1430-1433
Main Authors: Miller, Russ, DeTitta, George T., Jones, Rob, Langs, David A., Weeks, Charles M., Hauptman, Herbert A.
Format: Article
Language:English
Subjects:
Algorithms
Atoms
Condensed matter: structure, mechanical and thermal properties
Crystal structure
Crystallography
Crystals
Electrical phases
Exact sciences and technology
Experimentation
Fourier transformations
Mathematics
methodology
Models, Theoretical
Molecular Structure
Physics
proteins
Quartets
Structure of solids and liquids
crystallography
Variational principles
X-Ray Diffraction
X-ray diffraction and scattering
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Summary:The Shake-and-Bake method of structure determination is a new direct methods phasing algorithm based on a minimum-variance, phase invariant residual, which is referred to as the minimal principle. Previously, the algorithm had been applied only to known structures. This algorithm has now been applied to two previously unknown structures that contain 105 and 110 non-hydrogen atoms, respectively. This report focuses on (i) algorithmic and parametric optimizations of Shake-and-Bake and (ii) the determination of two previously unknown structures. Traditional tangent formula phasing techniques were unable to unravel these two new structures.
ISSN:0036-8075
1095-9203
DOI:10.1126/science.8451639