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On the Application of the Minimal Principle to Solve Unknown Structures
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Journal Article
On the Application of the Minimal Principle to Solve Unknown Structures
1993
Overview
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.
Publisher
American Society for the Advancement of Science,American Association for the Advancement of Science
