5WOX
NMR solution structure of KanY protein (ms6282) using two 4D-spectra
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 4D HC(CC TOCSY(CO))NH | 1.2 mM [U-13C; U-15N] KanY protein ms6282 | 93% H2O/7% D2O | 150 mM | 6.5 | 1 atm | 298 | Bruker AVANCE III 850 |
| 2 | 4D 13C,15N edited HMQC-NOESY-HSQC | 1.2 mM [U-13C; U-15N] KanY protein ms6282 | 93% H2O/7% D2O | 150 mM | 6.5 | 1 atm | 298 | Bruker AVANCE III 850 |
| 3 | 4D 13C,13C edited HMQC-NOESY-HSQC | 1.2 mM [U-13C; U-15N] KanY protein ms6282 | 93% H2O/7% D2O | 150 mM | 6.5 | 1 atm | 298 | Bruker AVANCE III 850 |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AVANCE III | 850 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| na | CS-ROSETTA | |
| 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) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | chemical shift assignment | 4D-CHAINS | Evangelidis and Tripsianes | |
| 2 | refinement | CS-ROSETTA | Shen, Vernon, Baker and Bax | |
| 3 | data analysis | CS-ROSETTA | Shen, Vernon, Baker and Bax | |
| 4 | peak picking | Sparky | Goddard | |
| 5 | structure calculation | CS-ROSETTA | Shen, Vernon, Baker and Bax | |
