title: Do NOE distances contain enough information to assess the relative populations of multi-conformer structures?
abstract: The feasibility of determining the relative populations of multi-conformer structures from NOE-derived distances alone is assessed. Without cross-validation of the NOE restraints, any population ratio can be refined to a similar quality of the fit. Complete cross-validation provides a less biased measure of fit and allows the estimation of the correct population ratio when used in conjunction with very tight distance restraints. With the qualitative distance restraints most commonly used in NMR structure determination, cross-validation is unsuccessful in providing the correct answer. Other experimental sources are therefore needed to determine relative populations of multi-conformer structures.
authors.affiliation: Department of Molecular Biophysics and Biochemistry, Yale University, New Haven, CT 06520, USA.
authors.forename: A M
authors.initials: AM
authors.lastname: Bonvin
authors.forename: A T
authors.initials: AT
authors.lastname: Brünger
mesh_terms: D000485:Allergens; D052179:Antigens, Plant; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D008958:Models, Molecular; D008968:Molecular Conformation; D010940:Plant Proteins / Q000737:chemistry*; D011058:Pollen; D011336:Probability; D011487:Protein Conformation; D015203:Reproducibility of Results
chemical_list: D000485:Allergens; D052179:Antigens, Plant; D010940:Plant Proteins; C069543:group 5 allergens, Ambrosia