2A00
The solution structure of the AMP-PNP bound nucleotide binding domain of KdpB
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 3D_15N-SEPARATED_NOESY | 1.0MM U-15N,13C KDPBN, 50MM phosphate buffer, 100MM NACL, 0.05% sodium azide, 15MM ATP- PNP; 1.0MM U-15N KDPBN, 50MM phosphate buffer, 100MM NACL, 0.05% sodium azide, 15MM AMP- PNP | 100mM NACL | 6.0 | AMBIENT | 300 | ||
| 2 | CNH- NOESY | 1.0MM U-15N,13C KDPBN, 50MM phosphate buffer, 100MM NACL, 0.05% sodium azide, 15MM ATP- PNP; 1.0MM U-15N KDPBN, 50MM phosphate buffer, 100MM NACL, 0.05% sodium azide, 15MM AMP- PNP | 100mM NACL | 6.0 | AMBIENT | 300 | ||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | DMX | 900 |
| 2 | Bruker | DMX | 750 |
| 3 | Bruker | DMX | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| simulated annealing | Based on a total of 1667 NOE-based distance restraints, 230 dihedral angle restraints and 21 intermolecular distance restraints | X-PLOR |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the least restraint violations |
| Conformers Calculated Total Number | 50 |
| Conformers Submitted Total Number | 19 |
| Representative Model | 1 (lowest violations) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | X-PLOR | NIH-2.9.3 | BRUNGER |
| 2 | structure solution | XwinNMR | 3.5 | BRUKER |
| 3 | structure solution | X-PLOR | NIH-2.9.3 | BRUNGER |
