title: Holographic methods in X-ray crystallography. IV. A fast algorithm and its application to macromolecular crystallography.
abstract: The holographic method makes use of partially modeled electron density and experimentally measured structure-factor amplitudes to recover electron density corresponding to the unmodeled part of a crystal structure. This paper describes a fast algorithm that makes it possible to apply the holographic method to sizable crystallographic problems. The algorithm uses positivity constraints on the electron density and can incorporate a 'target' electron density, making it similar to solvent flattening. The potential for applying the holographic method to macromolecular X-ray crystallography is assessed using both synthetic and experimental data.
authors.affiliation: Department of Chemistry and Lawrence Berkeley Laboratory, University of California, Berkeley 94720, USA.
authors.forename: J R
authors.initials: JR
authors.lastname: Somoza
authors.forename: H
authors.initials: H
authors.lastname: Szöke
authors.forename: D M
authors.initials: DM
authors.lastname: Goodman
authors.forename: P
authors.initials: P
authors.lastname: Béran
authors.forename: D
authors.initials: D
authors.lastname: Truckses
authors.forename: S H
authors.initials: SH
authors.lastname: Kim
authors.forename: A
authors.initials: A
authors.lastname: Szöke
mesh_terms: D000465:Algorithms; D018360:Crystallography, X-Ray / Q000379:methods*; D006696:Holography / Q000379:methods*; D046911:Macromolecular Substances; D008432:Mathematical Computing; D008836:Micrococcal Nuclease / Q000737:chemistry; D012984:Software
chemical_list: D046911:Macromolecular Substances; D008836:Micrococcal Nuclease