1R36
NMR-based structure of autoinhibited murine Ets-1 deltaN301
SOLUTION NMR
NMR Experiment | ||||||||
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Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
1 | 3D_15N-separated_NOESY | 0.3-0.8mM Ets-1 DN301, U-15N; 20mM phosphate (pH 6.5), 500mM NaCl, 5mM DTT, 0.02% NaN3 | 90% H2O/10% D2O | 500mM NaCl | 6.5 | ambient | 301 | |
2 | 3D_simultaneous_aliphatic_15N-13C-NOESY | 0.3-0.8mM Ets-1 DN301, U-15N, U-13C; 20mM phosphate (pH 6.5), 500mM NaCl, 5mM DTT, 0.02% NaN3 | 90% H2O/10% D2O | 500mM NaCl | 6.5 | ambient | 301 | |
3 | 3D_15N-15N-1H-NOESY | 0.3-0.8mM Ets-1 DN301, U-15N, U-13C, U-2H; 20mM phosphate (pH 6.5), 500mM NaCl, 5mM DTT, 0.02% NaN3 | 90% H2O/10% D2O | 500mM NaCl | 6.5 | ambient | 301 | |
4 | 3D_simultaneous_aromatic_15N-13C-NOESY | 0.3-0.8mM Ets-1 DN301, U-15N, U-13C; 20mM phosphate (pH 6.5), 500mM NaCl, 5mM DTT, 0.02% NaN3 | 90% H2O/10% D2O | 500mM NaCl | 6.5 | ambient | 301 | |
5 | 3D_simultaneous_methyl_15N-13C-NOESY | 0.3-0.8mM Ets-1 DN301, U-15N, U-13C; 20mM phosphate (pH 6.5), 500mM NaCl, 5mM DTT, 0.02% NaN3 | 90% H2O/10% D2O | 500mM NaCl | 6.5 | ambient | 301 |
NMR Spectrometer Information | |||
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Spectrometer | Manufacturer | Model | Field Strength |
1 | Varian | UNITY | 500 |
2 | Varian | INOVA | 600 |
3 | Varian | INOVA | 800 |
NMR Refinement | ||
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Method | Details | Software |
molecular dynamics simulated annealing | the structures are based on a total of 3268 unambiguous and 537 ambiguous NOE-derived distance constraints, 237 dihedral angle restraints, 80 hydrogen bond restraints, and 49 residual dipolar coupling restraints. | Felix |
NMR Ensemble Information | |
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Conformer Selection Criteria | structures with the lowest energy |
Conformers Calculated Total Number | 50 |
Conformers Submitted Total Number | 25 |
Representative Model | 1 (lowest energy) |
Additional NMR Experimental Information | |
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Details | The structure was determined using triple-resonance NMR spectroscopy. |
Computation: NMR Software | ||||
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# | Classification | Version | Software Name | Author |
1 | processing | Felix | 2000 | Accelrys, Inc. |
2 | processing | NMRPipe | sgi6x | Delaglio, F., et al. |
3 | refinement | ARIA | 1.2 | Linge, J., et al. |
4 | refinement | CNS | 1.1 | Brunger, A., et al. |