2GLE
Solution structure of neurabin SAM domain
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 3D_13C-separated_NOESY | 2mM Neurabin SAM U-15N,13C, 20mM phosphate buffer Na, pH 6.8, 90% H2O, 10% D2O | 90% H2O/10% D2O | 50 mM NaCl | 6.8 | ambient | 298 | |
| 2 | 3D_15N-separated_NOESY | 2mM Neurabin SAM U-15N, 20mM phosphate buffer Na, pH 6.8, 90% H2O, 10% | 90% H2O/10% D2O | 50 mM NaCl | 6.8 | ambient | 298 | |
| 3 | 2D NOESY | 2mM Neurabin SAM, 0mM phosphate buffer Na, pH 6.8, 100 % D2O | 100% D2O | 50 mM NaCl | 6.8 | ambient | 298 | |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AVANCE | 500 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| torsion angle dynamics, simulated annealing | RECOORD scripts, CNS | TopSpin |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the lowest energy |
| Conformers Calculated Total Number | 200 |
| Conformers Submitted Total Number | 20 |
| Representative Model | 1 (closest to the average) |
| Additional NMR Experimental Information | |
|---|---|
| Details | Cryo Probe |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | collection | TopSpin | 1.3 | Bruker |
| 2 | processing | TopSpin | 1.3 | Bruker |
| 3 | data analysis | CARA | 1.5 | Keller |
| 4 | structure solution | ATNOS | 1.1 | Herrmann |
| 5 | structure solution | CYANA | 2.0 | Guntert |
| 6 | refinement | CNS | 1.1 | Brunger |
