1ICH
SOLUTION STRUCTURE OF THE TUMOR NECROSIS FACTOR RECEPTOR-1 DEATH DOMAIN
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 3D_15N-separated_NOESY | 1 mM sample | 10 mM Sodium acetate at pH 4.0, 10 mM DTT | 10 mM | 4.0 | ambient | 308 | |
| 2 | 3D_13C-separated_NOESY | 1 mM sample | 10 mM Sodium acetate at pH 4.0, 10 mM DTT | 10 mM | 4.0 | ambient | 308 | |
| 3 | 4D_13C-separated_NOESY | 1 mM sample | 10 mM Sodium acetate at pH 4.0, 10 mM DTT | 10 mM | 4.0 | ambient | 308 | |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Varian | UNITYPLUS | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| Distance geometry, Simulated annealing molecular dynamics | The structures were based on a total of 1167 distance constraints from NOE and H-Bond, 117 dihedral angle constraints from 3D HNHA and TALOS program and 81 pairs of CA/CB chemical shift contraints. | X-PLOR |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | |
| Conformers Calculated Total Number | |
| Conformers Submitted Total Number | 1 |
| Additional NMR Experimental Information | |
|---|---|
| Details | The structure was determinined using 3D triple-resonance experiments with the enhanced-sensitivity pulse field gradient approach. |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | structure solution | X-PLOR | 9.8 | Badger, J., Kumar, R.A., Yip, P. |
| 2 | processing | NMRPipe | 1.8, 2000 | Delaglio, F. |
| 3 | data analysis | PIPP | 4.2.2, 1998 | Garrett, D. |
| 4 | refinement | X-PLOR | 9.8 | Badger, J., Kumar, R.A., Yip, P. |
