On the Application of the Minimal Principle to Solve Unknown Structures

• Published in: Science (American Association for the Advancement of Science) Vol. 259; no. 5100; pp. 1430 - 1433
• Main Authors: Miller, Russ, DeTitta, George T., Jones, Rob, Langs, David A., Weeks, Charles M., Hauptman, Herbert A.
• Format: Journal Article
• Language: English
• Published: Washington, DC American Society for the Advancement of Science 05.03.1993; American Association for the Advancement of Science
• 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; Direct method; Minimal variance; Computer program; Functional minimization; Structure resolution; Structural invariant; Theoretical study; Amplitude phase; X ray diffraction
• ISSN: 0036-8075; 1095-9203
• DOI: 10.1126/science.8451639

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.