title: REdiii: a pipeline for automated structure solution.
abstract: High-throughput crystallographic approaches require integrated software solutions to minimize the need for manual effort. REdiii is a system that allows fully automated crystallographic structure solution by integrating existing crystallographic software into an adaptive and partly autonomous workflow engine. The program can be initiated after collecting the first frame of diffraction data and is able to perform processing, molecular-replacement phasing, chain tracing, ligand fitting and refinement without further user intervention. Preset values for each software component allow efficient progress with high-quality data and known parameters. The adaptive workflow engine can determine whether some parameters require modifications and choose alternative software strategies in case the preconfigured solution is inadequate. This integrated pipeline is targeted at providing a comprehensive and efficient approach to screening for ligand-bound co-crystal structures while minimizing repetitiveness and allowing a high-throughput scientific discovery process.
authors.affiliation: Biochemistry and Molecular Pharmacology, University of Massachusetts Medical School, 364 Plantation Street, Worcester, MA 01605, USA.
authors.forename: Markus Frederik
authors.initials: MF
authors.lastname: Bohn
authors.affiliation: Biochemistry and Molecular Pharmacology, University of Massachusetts Medical School, 364 Plantation Street, Worcester, MA 01605, USA.
authors.forename: Celia A
authors.initials: CA
authors.lastname: Schiffer
mesh_terms: D000465:Algorithms; D057205:Automation, Laboratory / Q000379:methods*; D018360:Crystallography, X-Ray; D003625:Data Collection / Q000379:methods*; D006801:Humans; D046911:Macromolecular Substances / Q000737:chemistry*; D008958:Models, Molecular; D012984:Software; D012996:Solutions
chemical_list: D046911:Macromolecular Substances; D012996:Solutions
keywords: REdiii; automated structure solution