On the Application of the Minimal Principle to Solve Unknown Structures
- 5 March 1993
- journal article
- Published by American Association for the Advancement of Science (AAAS) in Science
- Vol. 259 (5100) , 1430-1433
- https://doi.org/10.1126/science.8451639
Abstract
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.Keywords
This publication has 9 references indexed in Scilit:
- Using Parallel Computers To Solve the Phase Problem of X-Ray CrystallographyThe International Journal of Supercomputing Applications, 1993
- Application of the minimal principle to peptide structuresActa Crystallographica Section D-Biological Crystallography, 1993
- Crystal and molecular structure of the depsipeptide ionophore Hexadecaisoleucinomycin, cyclo‐[‐(D‐Ile‐L‐Lac‐L‐Ile‐D‐Hyi)4‐] (C80H136N8O24)Biopolymers, 1992
- Direct-space methods in phase extension and phase determination. I. Low-density eliminationActa Crystallographica Section A Foundations of Crystallography, 1992
- Phase annealing in SHELX-90: direct methods for larger structuresActa Crystallographica Section A Foundations of Crystallography, 1990
- On the application of phase relationships to complex structures. XXVI. Developments of the Sayre-equation tangent formulaActa Crystallographica Section A Foundations of Crystallography, 1988
- On the application of phase relationships to complex structures. XVIII.RANTAN–randomMULTANActa Crystallographica Section A, 1981
- Crystal and molecular structure of isoleucinomycin, cyclo[‐(D‐Ile‐Lac‐Ile‐D‐Hyi)3‐](C60H102N6O18)Biopolymers, 1980
- 9α-MethoxycortisolActa Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 1976