title: Titration_DB: storage and analysis of NMR-monitored protein pH titration curves.
abstract: NMR-monitored pH titration experiments are routinely used to measure site-specific protein pKa values. Accurate experimental pKa values are essential in dissecting enzyme catalysis, in studying the pH-dependence of protein stability and ligand binding, in benchmarking pKa prediction algorithms, and ultimately in understanding electrostatic effects in proteins. However, due to the complex ways in which pH-dependent electrostatic and structural changes manifest themselves in NMR spectra, reported apparent pKa values are often dependent on the way that NMR pH-titration curves are analyzed. It is therefore important to retain the raw NMR spectroscopic data to allow for documentation and possible re-interpretation. We have constructed a database of primary NMR pH-titration data, which is accessible via a web interface. Here, we report statistics of the database contents and analyze the data with a global perspective to provide guidelines on best practice for fitting NMR titration curves. Titration_DB is available at http://enzyme.ucd.ie/Titration_DB. Proteins 2010. (c) 2009 Wiley-Liss, Inc.
authors.affiliation: School of Biomolecular and Biomedical Science, Centre for Synthesis and Chemical Biology, UCD Conway Institute, University College Dublin, Belfield, Dublin 4, Ireland.
authors.forename: Damien
authors.initials: D
authors.lastname: Farrell
authors.forename: Emanuel Sá
authors.initials: ES
authors.lastname: Miranda
authors.forename: Helen
authors.initials: H
authors.lastname: Webb
authors.forename: Nikolaj
authors.initials: N
authors.lastname: Georgi
authors.forename: Peter B
authors.initials: PB
authors.lastname: Crowley
authors.forename: Lawrence P
authors.initials: LP
authors.lastname: McIntosh
authors.forename: Jens Erik
authors.initials: JE
authors.lastname: Nielsen
mesh_terms: D000465:Algorithms; D006863:Hydrogen-Ion Concentration; D007700:Kinetics; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D055550:Protein Stability; D011506:Proteins / Q000737:chemistry*
chemical_list: D011506:Proteins