SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 15N HSQC-NOESY | 90% H2O, 10% D2O | 50 MM PHOSPHATE, 150MM NACL | 6.0 | 303.0 | |||
| 2 | 15N HSQC- NOESY | 90% H2O, 10% D2O | 50 MM PHOSPHATE, 150MM NACL | 6.0 | 303.0 | |||
| 3 | 13C HSQC-NOESY | 90% H2O, 10% D2O | 50 MM PHOSPHATE, 150MM NACL | 6.0 | 303.0 | |||
| 4 | 13C HSQC-NOESY | 90% H2O, 10% D2O | 50 MM PHOSPHATE, 150MM NACL | 6.0 | 303.0 | |||
| 5 | 13C HSQC- NOESY IN THE 13C AROMATIC REGION | 90% H2O, 10% D2O | 50 MM PHOSPHATE, 150MM NACL | 6.0 | 303.0 | |||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | DRX | 600 |
| 2 | Bruker | DRX | 900 |
| 3 | Bruker | DRX | 600 |
| 4 | Bruker | DRX | 900 |
| 5 | Bruker | DRX | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| DISTANCE GEOMETRY, SIMULATED ANNEALING | THE STRUCTURE ARE BASED ON A TOTAL OF 1811 NOE-DERIVED CONSTRAINTS, 169 DIHEDRAL ANGLE RESTRAINTS. | CNS |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | BACK CALCULATED DATA AGREE WITH EXPERIMENTAL NOESY SPECTRUM, STRUCTURES WITH ACCEPTABLE COVALENT GEOMETRY, STRUCTURES WITH FAVORABLE NON-BOND ENERGY, STRUCTURES WITH THE LEAST RESTRAINT VIOLATIONS, STRUCTURES WITH THE LOWEST ENERGY |
| Conformers Calculated Total Number | 1000 |
| Conformers Submitted Total Number | 20 |
| Additional NMR Experimental Information | |
|---|---|
| Details | THE STRUCTURE WAS DETERMINED USING TRIPLE-RESONANCE NMR SPECTROSCOPY. |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | CNS | 1.0 | BRUNGER,ADAMS,CLORE,DELANO,GROS, GROSSE- KUNSTLEVE,JIANG,KUSZEWSKI,NILGES, PANNU,READ, RICE,SIMONSON,WARREN |
| 2 | structure solution | XwinNMR | 2.5 | |
| 3 | structure solution | NMRPipe | 2.0 | |
| 4 | structure solution | Felix | 2000.1 | |
| 5 | structure solution | CNS | 1.0 | |
