SOLUTION NMR

NMR Experiment
Experiment Type Sample Contents Ionic Strength Solvent pH Pressure Temprature (K)
1 2D 1H-15N HSQC 90 uM [U-13C; U-15N] Alpha-synuclein, 20 mM sodium phosphate, 0.02 % v/v sodium azide, 10 % v/v D2O, 90% H2O/10% D2O 20 90% H2O/10% D2O 7.4 1 281
2 2D 1H-13C HSQC 90 uM [U-13C; U-15N] Alpha-synuclein, 20 mM sodium phosphate, 0.02 % v/v sodium azide, 10 % v/v D2O, 90% H2O/10% D2O 20 90% H2O/10% D2O 7.4 1 281
NMR Spectrometer Information
Spectrometer Manufacturer Model Field Strength
NMR Refinement
Method Details Software
molecular dynamics Amber 1
NMR Ensemble Information
Conformer Selection Criteria target function
Conformers Calculated Total Number 100
Conformers Submitted Total Number 5
Representative Model 1 (target function)
Computation: NMR Software
# Classification Version Software Name Author
1 refinement 20 Amber Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman
2 structure calculation 3.98.15 CYANA Guntert, Mumenthaler and Wuthrich
3 chemical shift assignment ? Poky Manthey, Tonelli, Clos II, Rahimi, Markley and Lee
4 peak picking ? Poky Manthey, Tonelli, Clos II, Rahimi, Markley and Lee
5 processing ? NMRPipe Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
6 processing ? TopSpin Bruker Biospin
7 collection ? TopSpin Bruker Biospin
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