4ULL
SOLUTION NMR STRUCTURE OF VEROTOXIN-1 B-SUBUNIT FROM E. COLI, 5 STRUCTURES
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | ASSIGNMENT HNCO | 7.0 | 318 | |||||
| 2 | HCACO | 7.0 | 318 | |||||
| 3 | HNCOCA | 7.0 | 318 | |||||
| 4 | 3D TOCSY. 1H-1H DISTANCE DERIVATION; 3D-NOESY | 7.0 | 318 | |||||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Varian | UNITYPLUS | 500.3 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| SIMULATED ANNEALING/ MOLECULAR DYNAMICS | X-PLOR | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | NO RESTRAINT VIOLATIONS ABOVE 0.7 ANGSTROM |
| Conformers Calculated Total Number | 40 |
| Conformers Submitted Total Number | 5 |
| Additional NMR Experimental Information | |
|---|---|
| Details | THE STRUCTURE WAS DETERMINED BY TRIPLE-RESONANCE NMR SPECTROSCOPY ON UNIFORMLY 13C, 15N-LABELED VEROTOXIN-1. IONIC_STRENGTH: 200 MM PRESSURE: ATMOSPHERIC SOLVENT SYSTEM: H20 |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | X-PLOR | BRUNGER | |
| 2 | structure solution | XPLOR | 3.1 | |
