Use of the minimal function for partial structure development in direct methods.
The shake-and-bake procedure, which is based on the minimal function, has been tested and shown to be extremely effective in molecular-fragment recycling applications. Correctly positioned fragments as small as 5% of the scattering power of the structure typically have a 50% chance of producing a solution in a single recycling trial. While starting models for tangent-formula recycling methods normally require an average r.m.s. displacement error of less than approximately 0.25 A from the refined structure to ensure an adequate chance of success, the shake-and-bake method often tolerates r.m.s. model errors well in excess of 0.5 A. Tests indicate that the new method can outperform traditional tangent-formula procedures in difficult structural applications involving multiple copies of pseudosymmetrically related molecules or low-resolution data.
Langs
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Medical Foundation of Buffalo, NY 14203.
Miller
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Hauptman
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Han
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D002788:Cholesterol Esters / Q000737:chemistry; D003460:Crystallization; D003461:Crystallography / Q000379:methods*; D006096:Gramicidin / Q000737:chemistry; D007532:Isoleucine / Q000031:analogs & derivatives / Q000737:chemistry; D008433:Mathematics; D015394:Molecular Structure; D010456:Peptides, Cyclic / Q000737:chemistry; D012984:Software
D002788:Cholesterol Esters; D010456:Peptides, Cyclic; D007532:Isoleucine; D006096:Gramicidin; C092211:cholesteryl butanoate; C092873:isoleucinomycin