SOLUTION NMR

NMR Experiment
Experiment Type Sample Contents Ionic Strength Solvent pH Pressure Temprature (K)
1 2D 1H-1H NOESY 0.39 mg/mL [U-13C] HT-AC, 500 mM sodium phosphate monobasic, 500 mM sodium phosphate dibasic, Phosphate Buffer 2.091 Phosphate Buffer 7 550 298
2 2D 1H-1H TOCSY 0.39 mg/mL [U-13C] HT-AC, 500 mM sodium phosphate monobasic, 500 mM sodium phosphate dibasic, Phosphate Buffer 2.091 Phosphate Buffer 7 550 298
3 3D HCCH-TOCSY 0.39 mg/mL [U-13C] HT-AC, 500 mM sodium phosphate monobasic, 500 mM sodium phosphate dibasic, Phosphate Buffer 2.091 Phosphate Buffer 7 550 298
4 2D 1H-13C HSQC 0.39 mg/mL [U-13C] HT-AC, 500 mM sodium phosphate monobasic, 500 mM sodium phosphate dibasic, Phosphate Buffer 2.091 Phosphate Buffer 7 550 298
5 3D 1H-15N NOESY 0.39 mg/mL [U-13C] HT-AC, 500 mM sodium phosphate monobasic, 500 mM sodium phosphate dibasic, Phosphate Buffer 2.091 Phosphate Buffer 7 550 298
6 3D HNCACB 0.39 mg/mL [U-13C] HT-AC, 500 mM sodium phosphate monobasic, 500 mM sodium phosphate dibasic, Phosphate Buffer 2.091 Phosphate Buffer 7 550 298
7 3D HNCO 0.39 mg/mL [U-13C] HT-AC, 500 mM sodium phosphate monobasic, 500 mM sodium phosphate dibasic, Phosphate Buffer 2.091 Phosphate Buffer 7 550 298
8 3D CBCA(CO)NH 0.39 mg/mL [U-13C] HT-AC, 500 mM sodium phosphate monobasic, 500 mM sodium phosphate dibasic, Phosphate Buffer 2.091 Phosphate Buffer 7 550 298
9 2D 1H-15N HSQC 0.39 mg/mL [U-13C] HT-AC, 500 mM sodium phosphate monobasic, 500 mM sodium phosphate dibasic, Phosphate Buffer 2.091 Phosphate Buffer 7 550 298
NMR Spectrometer Information
Spectrometer Manufacturer Model Field Strength
1 Bruker AVANCE III HD 800
NMR Refinement
Method Details Software
molecular dynamics 100 total calculated by CYANA, 20 selected with lowest target function for CNS refinement. 1
NMR Ensemble Information
Conformer Selection Criteria all calculated structures submitted
Conformers Calculated Total Number 18
Conformers Submitted Total Number 18
Representative Model 1 (lowest energy)
Computation: NMR Software
# Classification Version Software Name Author
1 refinement ? CNS Brunger, Adams, Clore, Gros, Nilges and Read
2 structure calculation ? CYANA Guntert, Mumenthaler and Wuthrich
3 chemical shift assignment ? AutoAssign Zimmerman, Moseley, Kulikowski and Montelione
4 peak picking ? XEASY Bartels et al.
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