2NBL
Peptide model of 4-stranded beta-arch
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D 1H-1H COSY | 2 mM protein | 90% H2O/10% D2O | 3.8 | ambient | 277 | ||
| 2 | 2D 1H-1H TOCSY | 2 mM protein | 90% H2O/10% D2O | 3.8 | ambient | 277 | ||
| 3 | 2D 1H-1H NOESY | 2 mM protein | 90% H2O/10% D2O | 3.8 | ambient | 277 | ||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AVANCE | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| simulated annealing | X-PLOR NIH | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the lowest energy |
| Conformers Calculated Total Number | 100 |
| Conformers Submitted Total Number | 10 |
| Representative Model | 1 (lowest energy) |
| Additional NMR Experimental Information | |
|---|---|
| Details | Warnings about residues that 'are not properly linked' and 'missing atoms' occur where there are non-natural residues and reversals in the chain directions, and there are no real problems with these stretches. |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | structure solution | X-PLOR NIH | 2.35 | Schwieters, Kuszewski, Tjandra and Clore |
| 2 | refinement | X-PLOR NIH | 2.35 | Schwieters, Kuszewski, Tjandra and Clore |
