title: The catalytic domain of MMP-1 studied through tagged lanthanides.
abstract: Pseudocontact shifts (pcs) and paramagnetic residual dipolar couplings (rdc) provide structural information that can be used to assess the adequacy of a crystallographic structure to represent the solution structure of a protein. This can be done by attaching a lanthanide binding tag to the protein. There are cases in which only local rearrangements are sufficient to match the NMR data and cases where significant secondary structure or domain rearrangements from the solid state to the solution state are needed. We show that the two cases are easily distinguishable. Whereas the use of solution restraints in the latter case is described in the literature, here we deal with how to obtain a better model of the solution structure in a case (the catalytic domain of the matrix metalloproteinase MMP-1) of the former class.
authors.affiliation: Magnetic Resonance Center (CERM), University of Florence, via Sacconi 6, 50019 Sesto Fiorentino, Italy. ivanobertini@cerm.unifi.it
authors.forename: Ivano
authors.initials: I
authors.lastname: Bertini
authors.forename: Vito
authors.initials: V
authors.lastname: Calderone
authors.forename: Linda
authors.initials: L
authors.lastname: Cerofolini
authors.forename: Marco
authors.initials: M
authors.lastname: Fragai
authors.forename: Carlos F G C
authors.initials: CF
authors.lastname: Geraldes
authors.forename: Petr
authors.initials: P
authors.lastname: Hermann
authors.forename: Claudio
authors.initials: C
authors.lastname: Luchinat
authors.forename: Giacomo
authors.initials: G
authors.lastname: Parigi
authors.forename: João M C
authors.initials: JM
authors.lastname: Teixeira
mesh_terms: D020134:Catalytic Domain; D018360:Crystallography, X-Ray; D028581:Lanthanoid Series Elements / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy / Q000379:methods; D020781:Matrix Metalloproteinase 1 / Q000737:chemistry*; D008958:Models, Molecular; D011487:Protein Conformation; D017433:Protein Structure, Secondary; D012996:Solutions
chemical_list: D028581:Lanthanoid Series Elements; D012996:Solutions; D020781:Matrix Metalloproteinase 1