1XC0
Twenty Lowest Energy Structures of Pa4 by Solution NMR
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D TOCSY | ~1.5 mg of lyophilized Pa4 in 20 mM PBS (pH 6.5),300 mM d31-DPC and 10% D2O. Sample pH was adjusted to ~4.5 with NaOH. | 90% water and 10% D2O | 4.5 | 303 | |||
| 2 | 2D NOESY | ~1.5 mg of lyophilized Pa4 in 20 mM PBS (pH 6.5),300 mM d31-DPC and 10% D2O. Sample pH was adjusted to ~4.5 with NaOH. | 90% water and 10% D2O | 4.5 | 303 | |||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Varian | INOVA | 800 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| extended structure; random simulated annealing; molecular dynamics | 335 NOEs; 13 H-bonds | VNMR |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the lowest energy |
| Conformers Calculated Total Number | 350 |
| Conformers Submitted Total Number | 20 |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | collection | VNMR | 6.1 | varian |
| 2 | processing | NMRPipe | 2006 | Delaglio |
| 3 | data analysis | Sparky | 3.110 | Goddard |
| 4 | structure solution | X-PLOR | 3.851 | Brunger |
| 5 | refinement | X-PLOR | 3.851 | Brunger |
