title: Substructure determination in multiwavelength anomalous diffraction, single anomalous diffraction, and single isomorphous replacement with anomalous scattering data using Shake-and-Bake.
abstract: A general method for selenium and sulfur substructure determination using the Shake-and-Bake (SnB) algorithm as implemented in SnB in conjunction with anomalous difference E magnitudes is presented. The protocol can be used for Se-Met multiwavelength anomalous diffraction, seleneomethionine single anomalous diffraction (SAD), S-SAD and S/Se-single isomorphous replacement with anomalous scattering data and with minor modifications for other heavy atom derivatives, such as the location of halides.
authors.affiliation: Structural Biology and Biochemistry, Hospital for Sick Children, Toronto, Ontario, Canada.
authors.forename: G David
authors.initials: GD
authors.lastname: Smith
authors.forename: Christopher T
authors.initials: CT
authors.lastname: Lemke
authors.forename: P Lynne
authors.initials: PL
authors.lastname: Howell
mesh_terms: D000465:Algorithms; D018360:Crystallography, X-Ray / Q000379:methods*; D011506:Proteins / Q000737:chemistry; D012643:Selenium / Q000737:chemistry; D013455:Sulfur / Q000737:chemistry
chemical_list: D011506:Proteins; D013455:Sulfur; D012643:Selenium