title: Use of the minimal function for partial structure development in direct methods.
abstract: 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.
authors.affiliation: Medical Foundation of Buffalo, NY 14203.
authors.forename: D A
authors.initials: DA
authors.lastname: Langs
authors.forename: R
authors.initials: R
authors.lastname: Miller
authors.forename: H A
authors.initials: HA
authors.lastname: Hauptman
authors.forename: G W
authors.initials: GW
authors.lastname: Han
mesh_terms: 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
chemical_list: D002788:Cholesterol Esters; D010456:Peptides, Cyclic; D007532:Isoleucine; D006096:Gramicidin; C092211:cholesteryl butanoate; C092873:isoleucinomycin