title: Structure of the BamC two-domain protein obtained by Rosetta with a limited NMR data set.
abstract: The CS-RDC-NOE Rosetta program was used to generate the solution structure of a 27-kDa fragment of the Escherichia coli BamC protein from a limited set of NMR data. The BamC protein is a component of the essential five-protein β-barrel assembly machine in E. coli. The first 100 residues in BamC were disordered in solution. The Rosetta calculations showed that BamC₁₀₁₋₃₄₄ forms two well-defined domains connected by an ~18-residue linker, where the relative orientation of the domains was not defined. Both domains adopt a helix-grip fold previously observed in the Bet v 1 superfamily. ¹⁵N relaxation data indicated a high degree of conformational flexibility for the linker connecting the N-terminal domain and the C-terminal domain in BamC. The results here show that CS-RDC-NOE Rosetta is robust and has a high tolerance for misassigned nuclear Overhauser effect restraints, greatly simplifying NMR structure determinations.
authors.affiliation: Department of Chemistry and Biochemistry, University of Colorado, Boulder, Boulder, CO 80309, USA.
authors.forename: Lisa R
authors.initials: LR
authors.lastname: Warner
authors.forename: Krisztina
authors.initials: K
authors.lastname: Varga
authors.forename: Oliver F
authors.initials: OF
authors.lastname: Lange
authors.forename: Susan L
authors.initials: SL
authors.lastname: Baker
authors.forename: David
authors.initials: D
authors.lastname: Baker
authors.forename: Marcelo C
authors.initials: MC
authors.lastname: Sousa
authors.forename: Arthur
authors.initials: A
authors.lastname: Pardi
mesh_terms: D019295:Computational Biology / Q000379:methods; D004926:Escherichia coli / Q000737:chemistry*; D029968:Escherichia coli Proteins / Q000737:chemistry*; D058635:Lipid-Linked Proteins / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D017510:Protein Folding; D012984:Software
chemical_list: C556681:BamC protein, E coli; D029968:Escherichia coli Proteins; D058635:Lipid-Linked Proteins