2LCJ
Solution NMR structure of Pab PolII Intein
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 3D 1H-13C NOESY aliphatic | 2 mM [U-100% 13C; U-100% 15N] protein | 90% H2O/10% D2O | 20 | 6.5 | ambient | 320 | |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AMX | 800 |
| 2 | Bruker | AMX | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| simulated annealing, torsion angle dynamics | xplor refinement with explicit water for final structure, structure model build. | CYANA |
| 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) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | geometry optimization | CYANA | 3.0 | Guntert, Mumenthaler and Wuthrich |
| 2 | refinement | CYANA | 3.0 | Guntert, Mumenthaler and Wuthrich |
| 3 | refinement | X-PLOR NIH | 2.27 | Schwieters, Kuszewski, Tjandra and Clore |
| 4 | structure solution | X-PLOR NIH | 2.27 | Schwieters, Kuszewski, Tjandra and Clore |
