SOLUTION NMR
NMR Experiment | ||||||||
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Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
1 | 2D 1H-15N HSQC | 300 uM mu-SLPTX3-Ssm6a, 20 mM ammonium acetate, 5 % [U-99% 2H] D2O | 95% H2O/5% D2O | 5 | ambient | 298 | ||
2 | 3D HBHA(CO)NH | 300 uM mu-SLPTX3-Ssm6a, 20 mM ammonium acetate, 5 % [U-99% 2H] D2O | 95% H2O/5% D2O | 5 | ambient | 298 | ||
3 | 3D CBCA(CO)NH | 300 uM mu-SLPTX3-Ssm6a, 20 mM ammonium acetate, 5 % [U-99% 2H] D2O | 95% H2O/5% D2O | 5 | ambient | 298 | ||
4 | 3D HNCO | 300 uM mu-SLPTX3-Ssm6a, 20 mM ammonium acetate, 5 % [U-99% 2H] D2O | 95% H2O/5% D2O | 5 | ambient | 298 | ||
5 | 3D 1H-15N NOESY | 300 uM mu-SLPTX3-Ssm6a, 20 mM ammonium acetate, 5 % [U-99% 2H] D2O | 95% H2O/5% D2O | 5 | ambient | 298 | ||
6 | 3D 1H-13C NOESY aliphatic | 300 uM mu-SLPTX3-Ssm6a, 20 mM ammonium acetate, 5 % [U-99% 2H] D2O | 95% H2O/5% D2O | 5 | ambient | 298 | ||
7 | 3D 1H-13C NOESY aromatic | 300 uM mu-SLPTX3-Ssm6a, 20 mM ammonium acetate, 5 % [U-99% 2H] D2O | 95% H2O/5% D2O | 5 | ambient | 298 | ||
8 | 3D 1H-15N TOCSY | 300 uM mu-SLPTX3-Ssm6a, 20 mM ammonium acetate, 5 % [U-99% 2H] D2O | 95% H2O/5% D2O | 5 | ambient | 298 | ||
9 | 2D 1H-13C HSQC | 300 uM mu-SLPTX3-Ssm6a, 20 mM ammonium acetate, 5 % [U-99% 2H] D2O | 95% H2O/5% D2O | 5 | ambient | 298 | ||
10 | 2D 1H-1H TOCSY | 400 uM [U-13C; U-15N] mu-SLPTX3-Ssm6a, 20 mM ammonium acetate, 5 % [U-99% 2H] D2O | 95% H2O/5% D2O | 5 | ambient | 298 | ||
11 | 2D 1H-1H NOESY | 400 uM [U-13C; U-15N] mu-SLPTX3-Ssm6a, 20 mM ammonium acetate, 5 % [U-99% 2H] D2O | 95% H2O/5% D2O | 5 | ambient | 298 |
NMR Spectrometer Information | |||
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Spectrometer | Manufacturer | Model | Field Strength |
1 | Bruker | AVANCE | 900 |
NMR Refinement | ||
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Method | Details | Software |
torsion angle dynamics | Using automated NOE assignment routine within CYANA. | XEASY |
NMR Ensemble Information | |
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Conformer Selection Criteria | target function |
Conformers Calculated Total Number | 30 |
Conformers Submitted Total Number | 25 |
Representative Model | 1 (highest molprobity percentile) |
Additional NMR Experimental Information | |
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Details | Mixing time 180 ms for all NOESY experiments. 3D backbone experiments acquired using NUS and processed using the maximum entropy method. |
Computation: NMR Software | ||||
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# | Classification | Version | Software Name | Author |
1 | peak picking | XEASY | Bartels et al. | |
2 | chemical shift assignment | XEASY | Bartels et al. | |
3 | peak picking | Analysis | CCPN | |
4 | chemical shift assignment | Analysis | CCPN | |
5 | chemical shift calculation | TALOS | Cornilescu, Delaglio and Bax | |
6 | geometry optimization | TALOS | Cornilescu, Delaglio and Bax | |
7 | data analysis | CYANA | Guntert, Mumenthaler and Wuthrich | |
8 | geometry optimization | CYANA | Guntert, Mumenthaler and Wuthrich | |
9 | structure solution | CYANA | Guntert, Mumenthaler and Wuthrich | |
10 | collection | TopSpin | Bruker Biospin | |
11 | processing | TopSpin | Bruker Biospin | |
12 | processing | Rowland_NMR_Toolkit | University of Connecticut | |
13 | refinement | CYANA |