title: Targeted acquisition for real-time NMR spectroscopy.
abstract: A target-oriented approach for the acquisition of information in biomolecular NMR spectroscopy is being developed. This approach combines concurrent data accumulation, processing, and monitoring of spectral quality. Real-time estimation of parameters allows acquisition to be stopped when results are complete and have a specified precision. The technique is based on multidimensional decomposition, which can process incomplete data. An incremental nonuniform sampling scheme ensures the optimization of resolution sensitivity. To validate this method, 3D HNCO spectra of three biomolecular systems (8 kDa ubiquitin, 22 kDa barstar-barnase complex, and 82 kDa malate synthase G) are processed incrementally at small acquisition time steps. The range of molecular sizes illustrates applicability in both sample- and sensitivity-limited regimes. In each case, the target was to acquire all backbone resonances in the spectra. For the three systems, the targets are achieved after 4.5 min, 1.6 h, and 22 h of acquisition time, respectively. A number of other targets that can be similarly monitored as a function of time are discussed.
authors.affiliation: Swedish NMR Centre at Gothenburg University, Box 465, 40530 Gothenburg, Sweden.
authors.forename: Victor A
authors.initials: VA
authors.lastname: Jaravine
authors.forename: Vladislav Yu
authors.initials: VY
authors.lastname: Orekhov
mesh_terms: D001426:Bacterial Proteins / Q000032:analysis* / Q000737:chemistry; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D008292:Malate Synthase / Q000032:analysis / Q000737:chemistry*; D008970:Molecular Weight; D015203:Reproducibility of Results; D012260:Ribonucleases / Q000032:analysis* / Q000737:chemistry; D012680:Sensitivity and Specificity; D013997:Time Factors; D025801:Ubiquitin / Q000032:analysis* / Q000737:chemistry
chemical_list: D001426:Bacterial Proteins; D025801:Ubiquitin; C057438:barstar protein, Bacillus amyloliquefaciens; D008292:Malate Synthase; D012260:Ribonucleases; C019760:Bacillus amyloliquefaciens ribonuclease