SOLUTION NMR

NMR Experiment
Experiment Type Sample Contents Ionic Strength Solvent pH Pressure Temprature (K)
1 2D 1H-15N HSQC 0.62 mM [U-99% 13C; U-99% 15N] AcrIIA8, 10 mM sodium phosphate, 500 mM sodium chloride, 90% H2O/10% D2O 510 90% H2O/10% D2O 7.0 1 298
2 2D 1H-13C HSQC 0.62 mM [U-99% 13C; U-99% 15N] AcrIIA8, 10 mM sodium phosphate, 500 mM sodium chloride, 90% H2O/10% D2O 510 90% H2O/10% D2O 7.0 1 298
3 3D CBCA(CO)NH 0.62 mM [U-99% 13C; U-99% 15N] AcrIIA8, 10 mM sodium phosphate, 500 mM sodium chloride, 90% H2O/10% D2O 510 90% H2O/10% D2O 7.0 1 298
4 3D HNCACB 0.62 mM [U-99% 13C; U-99% 15N] AcrIIA8, 10 mM sodium phosphate, 500 mM sodium chloride, 90% H2O/10% D2O 510 90% H2O/10% D2O 7.0 1 298
5 3D HBHA(CO)NH 0.62 mM [U-99% 13C; U-99% 15N] AcrIIA8, 10 mM sodium phosphate, 500 mM sodium chloride, 90% H2O/10% D2O 510 90% H2O/10% D2O 7.0 1 298
7 3D HCCH-TOCSY 0.62 mM [U-99% 13C; U-99% 15N] AcrIIA8, 10 mM sodium phosphate, 500 mM sodium chloride, 90% H2O/10% D2O 510 90% H2O/10% D2O 7.0 1 298
6 3D 1H-15N NOESY 0.62 mM [U-99% 13C; U-99% 15N] AcrIIA8, 10 mM sodium phosphate, 500 mM sodium chloride, 90% H2O/10% D2O 510 90% H2O/10% D2O 7.0 1 298
8 3D 1H-13C NOESY 0.62 mM [U-99% 13C; U-99% 15N] AcrIIA8, 10 mM sodium phosphate, 500 mM sodium chloride, 90% H2O/10% D2O 510 90% H2O/10% D2O 7.0 1 298
NMR Spectrometer Information
Spectrometer Manufacturer Model Field Strength
NMR Refinement
Method Details Software
DGSA-distance geometry simulated annealing ? 6
NMR Ensemble Information
Conformer Selection Criteria structures with acceptable covalent geometry
Conformers Calculated Total Number 2000
Conformers Submitted Total Number 20
Representative Model 1 (lowest energy)
Computation: NMR Software
# Classification Version Software Name Author
1 collection ? TopSpin Bruker Biospin
2 structure calculation ? X-PLOR NIH Schwieters, Kuszewski, Tjandra and Clore
3 chemical shift assignment ? CAPP Garrett
4 peak picking ? PIPP Garrett
5 processing ? NMRDraw Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
6 refinement ? MolProbity Richardson
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