title: On the combination of molecular replacement and single-wavelength anomalous diffraction phasing for automated structure determination.
abstract: A combination of molecular replacement and single-wavelength anomalous diffraction phasing has been incorporated into the automated structure-determination platform Auto-Rickshaw. The complete MRSAD procedure includes molecular replacement, model refinement, experimental phasing, phase improvement and automated model building. The improvement over the standard SAD or MR approaches is illustrated by ten test cases taken from the JCSG diffraction data-set database. Poor MR or SAD phases with phase errors larger than 70 degrees can be improved using the described procedure and a large fraction of the model can be determined in a purely automatic manner from X-ray data extending to better than 2.6 A resolution.
authors.affiliation: EMBL Hamburg Outstation, D-22603 Hamburg, Germany. panjikar@embl-hamburg.de
authors.forename: Santosh
authors.initials: S
authors.lastname: Panjikar
authors.forename: Venkataraman
authors.initials: V
authors.lastname: Parthasarathy
authors.forename: Victor S
authors.initials: VS
authors.lastname: Lamzin
authors.forename: Manfred S
authors.initials: MS
authors.lastname: Weiss
authors.forename: Paul A
authors.initials: PA
authors.lastname: Tucker
mesh_terms: D018360:Crystallography, X-Ray / Q000379:methods*; D030562:Databases, Protein; D008958:Models, Molecular; D011487:Protein Conformation; D011506:Proteins / Q000737:chemistry*; D012984:Software
chemical_list: D011506:Proteins