SOLUTION NMR

NMR Experiment
Experiment Type Sample Contents Ionic Strength Solvent pH Pressure Temprature (K)
1 2D 1H-15N HSQC 940 uM [U-100% 13C; U-100% 15N] Rn2, 50 mM sodium phosphate, 280 mM sodium chloride, 90% H2O/10% D2O 330 90% H2O/10% D2O 6.5 1 298
2 3D HNCO 940 uM [U-100% 13C; U-100% 15N] Rn2, 50 mM sodium phosphate, 280 mM sodium chloride, 90% H2O/10% D2O 330 90% H2O/10% D2O 6.5 1 298
3 3D HN(CA)CO 940 uM [U-100% 13C; U-100% 15N] Rn2, 50 mM sodium phosphate, 280 mM sodium chloride, 90% H2O/10% D2O 330 90% H2O/10% D2O 6.5 1 298
4 3D CBCA(CO)NH 940 uM [U-100% 13C; U-100% 15N] Rn2, 50 mM sodium phosphate, 280 mM sodium chloride, 90% H2O/10% D2O 330 90% H2O/10% D2O 6.5 1 298
5 3D HNCACB 940 uM [U-100% 13C; U-100% 15N] Rn2, 50 mM sodium phosphate, 280 mM sodium chloride, 90% H2O/10% D2O 330 90% H2O/10% D2O 6.5 1 298
6 3D HBHA(CO)NH 940 uM [U-100% 13C; U-100% 15N] Rn2, 50 mM sodium phosphate, 280 mM sodium chloride, 90% H2O/10% D2O 330 90% H2O/10% D2O 6.5 1 298
7 3D C(CO)NH 940 uM [U-100% 13C; U-100% 15N] Rn2, 50 mM sodium phosphate, 280 mM sodium chloride, 90% H2O/10% D2O 330 90% H2O/10% D2O 6.5 1 298
8 3D HCCH-TOCSY 940 uM [U-100% 13C; U-100% 15N] Rn2, 50 mM sodium phosphate, 280 mM sodium chloride, 90% H2O/10% D2O 330 90% H2O/10% D2O 6.5 1 298
9 3D 1H-15N NOESY 940 uM [U-100% 13C; U-100% 15N] Rn2, 50 mM sodium phosphate, 280 mM sodium chloride, 90% H2O/10% D2O 330 90% H2O/10% D2O 6.5 1 298
10 3D 1H-13C NOESY 940 uM [U-100% 13C; U-100% 15N] Rn2, 50 mM sodium phosphate, 280 mM sodium chloride, 90% H2O/10% D2O 330 90% H2O/10% D2O 6.5 1 298
NMR Spectrometer Information
Spectrometer Manufacturer Model Field Strength
1 Bruker AVANCE III HD 850
NMR Refinement
Method Details Software
molecular dynamics ? 1
NMR Ensemble Information
Conformer Selection Criteria target function
Conformers Calculated Total Number 100
Conformers Submitted Total Number 30
Representative Model 1 (target function)
Computation: NMR Software
# Classification Version Software Name Author
1 refinement ? YASARA YASARA Biosciences GmbH
2 structure calculation ? CYANA Guntert, Mumenthaler and Wuthrich
3 chemical shift assignment ? Poky Manthey, Tonelli, Clos II, Rahimi, Markley and Lee
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