title: Macromolecular X-ray structure determination using weak, single-wavelength anomalous data.
abstract: We describe a likelihood-based method for determining the substructure of anomalously scattering atoms in macromolecular crystals that allows successful structure determination by single-wavelength anomalous diffraction (SAD) X-ray analysis with weak anomalous signal. With the use of partial models and electron density maps in searches for anomalously scattering atoms, testing of alternative values of parameters and parallelized automated model-building, this method has the potential to extend the applicability of the SAD method in challenging cases.
authors.affiliation: Department of Haematology, Cambridge Institute for Medical Research, University of Cambridge, Cambridge, UK.
authors.forename: Gábor
authors.initials: G
authors.lastname: Bunkóczi
authors.affiliation: Department of Haematology, Cambridge Institute for Medical Research, University of Cambridge, Cambridge, UK.
authors.forename: Airlie J
authors.initials: AJ
authors.lastname: McCoy
authors.affiliation: Physical Biosciences Division, Lawrence Berkeley National Laboratory, Berkeley, California, USA.
authors.forename: Nathaniel
authors.initials: N
authors.lastname: Echols
authors.affiliation: Physical Biosciences Division, Lawrence Berkeley National Laboratory, Berkeley, California, USA.
authors.forename: Ralf W
authors.initials: RW
authors.lastname: Grosse-Kunstleve
authors.affiliation: Physical Biosciences Division, Lawrence Berkeley National Laboratory, Berkeley, California, USA.
authors.forename: Paul D
authors.initials: PD
authors.lastname: Adams
authors.affiliation: 1] Physical Biosciences Division, Lawrence Berkeley National Laboratory, Berkeley, California, USA. [2] Department of Biochemistry and Biophysics, University of California, San Francisco, San Francisco, California, USA.
authors.forename: James M
authors.initials: JM
authors.lastname: Holton
authors.affiliation: Department of Haematology, Cambridge Institute for Medical Research, University of Cambridge, Cambridge, UK.
authors.forename: Randy J
authors.identifier: 0000000182730047
authors.initials: RJ
authors.lastname: Read
authors.affiliation: Los Alamos National Laboratory, Los Alamos, New Mexico, USA.
authors.forename: Thomas C
authors.identifier: 0000000163840320
authors.initials: TC
authors.lastname: Terwilliger
mesh_terms: D000465:Algorithms; D018360:Crystallography, X-Ray / Q000379:methods*; D016013:Likelihood Functions; D046911:Macromolecular Substances / Q000737:chemistry*; D008958:Models, Molecular; D059629:Signal-To-Noise Ratio; D012984:Software
chemical_list: D046911:Macromolecular Substances