2AGM
Solution structure of the R-module from AlgE4
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 3D_13C-separated_NOESY | 1.6mM R-module U-99% 13C; U-99% 15N, 50mM CaCl2, 20mM Na-HEPES(pH 6.9) | 5% D2O, 95% H2O | 0.17 | 6.9 | AMBIENT | 298 | |
| 2 | 3D_15N-separated_NOESY | 1.6mM R-module U-99% 13C; U-99% 15N, 50mM CaCl2, 20mM Na-HEPES(pH 6.9) | 5% D2O, 95% H2O | 0.17 | 6.9 | AMBIENT | 298 | |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AVANCE | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| DISTANCE GEOMETRY, torsion angle dynamics, energy-minimisation | The structures are based on a total of 1714 unique restraints, 1576 are NOE-derived distance constraints, 138 dihedral angle restraints. | CYANA |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | target function |
| Conformers Calculated Total Number | 100 |
| Conformers Submitted Total Number | 20 |
| Representative Model | 1 (lowest energy) |
| Additional NMR Experimental Information | |
|---|---|
| Details | The structure was determined using triple-resonance NMR spectroscopy and torsion angles estimates from secondary chemical shifts using TALOS |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | structure solution | CYANA | 2.1.5 | GUENTERT |
| 2 | processing | XwinNMR | 2.6 | Bruker |
| 3 | data analysis | XEASY | 1.1.13 | Bartels |
| 4 | data analysis | TALOS | 98.040.21.02 | Cornilescu |
| 5 | structure solution | OPALp | 1.4 | KORADI, R., BILLETER, M., GUNTERT, P. |
| 6 | refinement | OPALp | 1.4 | KORADI, R., BILLETER, M., GUNTERT, P. |
