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On the application of the minimal principle to solve unknown structures
R Miller1, G T DeTitta, R Jones
1Medical Foundation of Buffalo, NY 14203.
Science (New York, N.Y.)
|March 5, 1993
Summary
The novel Shake-and-Bake phasing algorithm successfully determined two unknown crystal structures. This direct methods approach offers a powerful alternative when traditional techniques fail.
Area of Science:
- Crystallography
- Structural Biology
- Computational Chemistry
Background:
- Direct methods are crucial for crystal structure determination.
- The Shake-and-Bake algorithm, based on the minimal principle, was previously limited to known structures.
- Complex structures often pose challenges for traditional phasing techniques.
Purpose of the Study:
- To optimize the Shake-and-Bake algorithm for broader applicability.
- To apply the optimized algorithm to solve previously unknown crystal structures.
- To demonstrate the efficacy of Shake-and-Bake where other methods fail.
Main Methods:
- Algorithmic and parametric optimizations of the Shake-and-Bake phasing algorithm.
- Application of the refined algorithm to two novel molecular structures.
- Comparison with traditional tangent formula phasing methods.
Main Results:
- Successful determination of two previously unknown crystal structures containing 105 and 110 non-hydrogen atoms.
- Demonstrated superior performance of Shake-and-Bake over traditional methods for these challenging cases.
- Identified key optimizations enhancing the algorithm's efficiency and robustness.
Conclusions:
- The optimized Shake-and-Bake method is effective for solving complex, unknown crystal structures.
- This direct phasing approach provides a valuable tool in structural determination.
- Shake-and-Bake advances the capabilities of modern crystallography.