SOLUTION NMR

NMR Experiment
Experiment Type Sample Contents Ionic Strength Solvent pH Pressure Temprature (K)
1 2D 1H-15N HSQC 1.9 mM [U-100% 13C; U-100% 15N] p75-TM-wt, 95 mM [U-98% 2H] DPC, 20 mM sodium phosphate, 95% H2O/5% D2O ? 95% H2O/5% D2O 5.9 ambient 318
2 2D 1H-13C HSQC aliphatic 1.9 mM [U-100% 13C; U-100% 15N] p75-TM-wt, 95 mM [U-98% 2H] DPC, 20 mM sodium phosphate, 95% H2O/5% D2O ? 95% H2O/5% D2O 5.9 ambient 318
3 2D 1H-13C HSQC aromatic 1.9 mM [U-100% 13C; U-100% 15N] p75-TM-wt, 95 mM [U-98% 2H] DPC, 20 mM sodium phosphate, 95% H2O/5% D2O ? 95% H2O/5% D2O 5.9 ambient 318
4 3D HNCO 1.9 mM [U-100% 13C; U-100% 15N] p75-TM-wt, 95 mM [U-98% 2H] DPC, 20 mM sodium phosphate, 95% H2O/5% D2O ? 95% H2O/5% D2O 5.9 ambient 318
5 3D HNCA 1.9 mM [U-100% 13C; U-100% 15N] p75-TM-wt, 95 mM [U-98% 2H] DPC, 20 mM sodium phosphate, 95% H2O/5% D2O ? 95% H2O/5% D2O 5.9 ambient 318
6 3D HN(CO)CA 1.9 mM [U-100% 13C; U-100% 15N] p75-TM-wt, 95 mM [U-98% 2H] DPC, 20 mM sodium phosphate, 95% H2O/5% D2O ? 95% H2O/5% D2O 5.9 ambient 318
7 3D 1H-15N NOESY 1.9 mM [U-100% 13C; U-100% 15N] p75-TM-wt, 95 mM [U-98% 2H] DPC, 20 mM sodium phosphate, 95% H2O/5% D2O ? 95% H2O/5% D2O 5.9 ambient 318
8 3D 1H-15N TOCSY 1.9 mM [U-100% 13C; U-100% 15N] p75-TM-wt, 95 mM [U-98% 2H] DPC, 20 mM sodium phosphate, 95% H2O/5% D2O ? 95% H2O/5% D2O 5.9 ambient 318
9 3D 1H-13C NOESY aliphatic 1.9 mM [U-100% 13C; U-100% 15N] p75-TM-wt, 95 mM [U-98% 2H] DPC, 20 mM sodium phosphate, 95% H2O/5% D2O ? 95% H2O/5% D2O 5.9 ambient 318
10 3D 15N- and 13C-edited NOESY and 15N,13C-F1-filtered/F3-edited-NOESY 1.9 mM [U-100% 13C; U-100% 15N] p75-TM-wt, 95 mM [U-98% 2H] DPC, 20 mM sodium phosphate, 95% H2O/5% D2O ? 95% H2O/5% D2O 5.9 ambient 318
NMR Spectrometer Information
Spectrometer Manufacturer Model Field Strength
NMR Refinement
Method Details Software
simulated annealing ? 1
NMR Ensemble Information
Conformer Selection Criteria target function
Conformers Calculated Total Number 100
Conformers Submitted Total Number 10
Representative Model 1 (fewest violations)
Computation: NMR Software
# Classification Version Software Name Author
1 collection 3.0 TopSpin Bruker Biospin
2 processing 3.0 TopSpin Bruker Biospin
3 data analysis 3.0 TopSpin Bruker Biospin
4 structure solution 3.0 CYANA Guntert, Mumenthaler and Wuthrich
5 chemical shift assignment ? CARA Keller, R
6 peak picking ? CARA Keller, R
7 data analysis ? CARA Keller, R
8 angles constrains prediction ? TALOS-N Yang Shen, and Ad Bax
9 refinement ? CYANA Guntert, Mumenthaler and Wuthrich
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