title: 1H and 15N NMR assignment and solution structure of the SH3 domain of spectrin: comparison of unrefined and refined structure sets with the crystal structure.
abstract: The assignment of the 1H and 15N nuclear magnetic resonance spectra of the Src-homology region 3 domain of chicken brain alpha-spectrin has been obtained. A set of solution structures has been determined from distance and dihedral angle restraints, which provide a reasonable representation of the protein structure in solution, as evaluated by a principal component analysis of the global pairwise root-mean-square deviation (rmsd) in a large set of structures consisting of the refined and unrefined solution structures and the crystal structure. The solution structure is well defined, with a lower degree of convergence between the structures in the loop regions than in the secondary structure elements. The average pairwise rmsd between the 15 refined solution structures is 0.71 +/- 0.13 A for the backbone atoms and 1.43 +/- 0.14 A for all heavy atoms. The solution structure is basically the same as the crystal structure. The average rmsd between the 15 refined solution structures and the crystal structure is 0.76 A for the backbone atoms and 1.45 +/- 0.09 A for all heavy atoms. There are, however, small differences probably caused by intermolecular contacts in the crystal structure.
authors.affiliation: European Molecular Biology Laboratory, Heidelberg, Germany.
authors.forename: F J
authors.initials: FJ
authors.lastname: Blanco
authors.forename: A R
authors.initials: AR
authors.lastname: Ortiz
authors.forename: L
authors.initials: L
authors.lastname: Serrano
mesh_terms: D000595:Amino Acid Sequence; D018360:Crystallography, X-Ray; D006859:Hydrogen; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D008969:Molecular Sequence Data; D009587:Nitrogen Isotopes; D011487:Protein Conformation; D015203:Reproducibility of Results; D012996:Solutions; D013049:Spectrin / Q000737:chemistry*; D013223:Statistics as Topic; D018909:src Homology Domains
chemical_list: D009587:Nitrogen Isotopes; D012996:Solutions; D013049:Spectrin; D006859:Hydrogen