title: Paramagnetism-based restraints for Xplor-NIH.
abstract: Modules that use paramagnetism-based NMR restraints have been developed and integrated in the well known program for solution structure determination Xplor-NIH; the complete set of such modules is called PARArestraints for Xplor-NIH. Paramagnetism-based restraints are paramagnetic relaxation enhancements, pseudocontact shifts, residual dipolar couplings due to metal and overall magnetic anisotropy, and cross correlation between Curie relaxation and nuclear-nuclear dipolar relaxation. The complete program has been tested by back-calculating NOEs and paramagnetism-based restraints from the X-ray structure of cytochrome c (553) from B. pasteurii. Furthermore, the same experimental restraints previously used to determine the solution structure of cytochrome c (553) itself, of cytochrome b (5), and of calbindin D(9k) with the program PARAMAGNETIC DYANA, have been used for structure calculations by using PARArestraints for Xplor-NIH. The agreement between the two programs is quite satisfactory and validates both protocols.
authors.affiliation: CERM and Department of Chemistry, University of Florence, via L. Sacconi, 6, I-50019 Sesto Fiorentino, Italy.
authors.forename: Lucia
authors.initials: L
authors.lastname: Banci
authors.forename: Ivano
authors.initials: I
authors.lastname: Bertini
authors.forename: Gabriele
authors.initials: G
authors.lastname: Cavallaro
authors.forename: Andrea
authors.initials: A
authors.lastname: Giachetti
authors.forename: Claudio
authors.initials: C
authors.lastname: Luchinat
authors.forename: Giacomo
authors.initials: G
authors.lastname: Parigi
mesh_terms: D064026:Calbindins; D003580:Cytochromes / Q000737:chemistry; D004578:Electron Spin Resonance Spectroscopy; D015394:Molecular Structure; D009316:National Institutes of Health (U.S.); D019906:Nuclear Magnetic Resonance, Biomolecular / Q000379:methods*; D011506:Proteins / Q000737:chemistry*; D064030:S100 Calcium Binding Protein G / Q000737:chemistry; D012984:Software; D014481:United States
chemical_list: D064026:Calbindins; D003580:Cytochromes; D011506:Proteins; D064030:S100 Calcium Binding Protein G