title: Benchmarking NMR experiments: a relational database of protein pulse sequences.
abstract: Systematic benchmarking of multi-dimensional protein NMR experiments is a critical prerequisite for optimal allocation of NMR resources for structural analysis of challenging proteins, e.g. large proteins with limited solubility or proteins prone to aggregation. We propose a set of benchmarking parameters for essential protein NMR experiments organized into a lightweight (single XML file) relational database (RDB), which includes all the necessary auxiliaries (waveforms, decoupling sequences, calibration tables, setup algorithms and an RDB management system). The database is interfaced to the Spinach library (http://spindynamics.org), which enables accurate simulation and benchmarking of NMR experiments on large spin systems. A key feature is the ability to use a single user-specified spin system to simulate the majority of deposited solution state NMR experiments, thus providing the (hitherto unavailable) unified framework for pulse sequence evaluation. This development enables predicting relative sensitivity of deposited implementations of NMR experiments, thus providing a basis for comparison, optimization and, eventually, automation of NMR analysis. The benchmarking is demonstrated with two proteins, of 170 amino acids I domain of alphaXbeta2 Integrin and 440 amino acids NS3 helicase.
authors.affiliation: School of Biological Sciences, Nanyang Technological University, 60 Nanyang Drive, Singapore.
authors.forename: Russell R P
authors.initials: RR
authors.lastname: Senthamarai
authors.forename: Ilya
authors.initials: I
authors.lastname: Kuprov
authors.forename: Konstantin
authors.initials: K
authors.lastname: Pervushin
mesh_terms: D000465:Algorithms; D001331:Automation; D002138:Calibration; D004265:DNA Helicases / Q000737:chemistry; D030562:Databases, Protein; D016167:Integrin alphaXbeta2 / Q000737:chemistry; D019906:Nuclear Magnetic Resonance, Biomolecular; D011506:Proteins / Q000737:chemistry*; D012015:Reference Standards; D012984:Software; D012996:Solutions; D018724:Spinacia oleracea / Q000737:chemistry
chemical_list: D016167:Integrin alphaXbeta2; D011506:Proteins; D012996:Solutions; D004265:DNA Helicases