1LUI
NMR Structures of Itk SH2 domain, Pro287cis isoform, ensemble of 20 low energy structures
SOLUTION NMR
NMR Experiment | ||||||||
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Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
1 | 3D_13C-separated_NOESY | 1 mM Itk SH2 domain U-15N, U-13C, 125 mM Phosphate buffer, pH 7.4, 2 mM DTT | 90% H20, 10% D20 | 125mM | 7.4 | ambient | 298 | |
2 | 3D_15N-separated_NOESY | 1 mM Itk SH2 domain U-15N, 125 mM Phosphate buffer, pH 7.4, 2 mM DTT | 90% H20, 10% D20 | 125mM | 7.4 | ambient | 298 | |
3 | 2D NOESY | 1 mM Itk SH2 domain, 125 mM Phosphate buffer, pH 7.4, 2 mM DTT | 90% H20, 10% D20 | 125mM | 7.4 | ambient | 298 | |
4 | DQF-COSY | 1 mM Itk SH2 domain, 125 mM Phosphate buffer, pH 7.4, 2 mM DTT | 90% H20, 10% D20 | 125mM | 7.4 | ambient | 298 |
NMR Spectrometer Information | |||
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Spectrometer | Manufacturer | Model | Field Strength |
1 | Bruker | DRX | 500 |
NMR Refinement | ||
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Method | Details | Software |
distance geometry and simulated annealing | The structure is based on 2324 NOE-derived distance constraints, 30 hydrogen bond restraints, 59 phi/psi dihedral angle restraints, 9 chi diheral angle restraints | XwinNMR |
NMR Ensemble Information | |
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Conformer Selection Criteria | structures with favorable non-bond energy |
Conformers Calculated Total Number | 200 |
Conformers Submitted Total Number | 20 |
Representative Model | 1 (lowest energy) |
Computation: NMR Software | ||||
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# | Classification | Version | Software Name | Author |
1 | collection | XwinNMR | ||
2 | processing | NMRPipe | Delaglio | |
3 | data analysis | NMRView | 4.1.3 | Johnson & Blevins |
4 | refinement | CNS | 1.0 | Brunger |