SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | SEE PRIMARY REFERENCE | 1.5MM DEAD RINGER U-15N; 20MM TRIS-HCL (PH 6.7); 100MM NACL; 1.5MM ZNCL2; 2MM DTT; 0.01% NAN3 | 0.10 | 6.7 | AMBIENT | 303 | ||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | DRX | 500 |
| 2 | Bruker | DRX | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| SEE PRIMARY REFERENCE | NMRPipe | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | STRUCTURES WITH ACCEPTABLE COVALENT GEOMETRY, WITH FAVORABLE NON-BOND ENERGY, AND WITH THE LEAST RESTRAINT VIOLATIONS. |
| Conformers Calculated Total Number | 100 |
| Conformers Submitted Total Number | 21 |
| Representative Model | 21 (minimized average structure) |
| Additional NMR Experimental Information | |
|---|---|
| Details | SEE PRIMARY REFERENCE |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | processing | NMRPipe | 1999 | DELAGLIO, F. |
| 2 | data analysis | NMRView | 4.0.3 | JOHNSON, B. |
| 3 | structure solution | X-PLOR | 3.8 | BRUNGER, A. |
| 4 | refinement | X-PLOR | 3.8 | BRUNGER, A. |














