title: Direct-method SAD phasing with partial-structure iteration: towards automation.
abstract: The probability formula of direct-method SAD (single-wavelength anomalous diffraction) phasing proposed by Fan & Gu (1985, Acta Cryst. A41, 280-284) contains partial-structure information in the form of a Sim-weighting term. Previously, only the substructure of anomalous scatterers has been included in this term. In the case that the subsequent density modification and model building yields only structure fragments, which do not straightforwardly lead to the complete solution, the partial structure can be fed back into the Sim-weighting term of the probability formula in order to strengthen its phasing power and to benefit the subsequent automatic model building. The procedure has been tested with experimental SAD data from two known proteins with copper and sulfur as the anomalous scatterers.
authors.affiliation: Institute of Physics, Chinese Academy of Sciences, Beijing 100080, People's Republic of China.
authors.forename: J W
authors.initials: JW
authors.lastname: Wang
authors.forename: J R
authors.initials: JR
authors.lastname: Chen
authors.forename: Y X
authors.initials: YX
authors.lastname: Gu
authors.forename: C D
authors.initials: CD
authors.lastname: Zheng
authors.forename: H F
authors.initials: HF
authors.lastname: Fan
mesh_terms: D001331:Automation; D001400:Azurin / Q000031:analogs & derivatives* / Q000737:chemistry*; D018360:Crystallography, X-Ray / Q000379:methods*; D043364:Endo-1,4-beta Xylanases / Q000737:chemistry*; D008958:Models, Molecular; D017434:Protein Structure, Tertiary
chemical_list: C012543:rusticyanin; D001400:Azurin; D043364:Endo-1,4-beta Xylanases