2KCK
NMR solution structure of the Northeast Structural Genomics Consortium (NESG) target MrR121A
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 3D CBCA(CO)NH | 1 mM [U-100% 13C; U-100% 15N] MrR121A-1 | 95% H2O/5% D2O | 200 | 6.5 | ambient | 298 | |
| 2 | 3D HNCACB | 1 mM [U-100% 13C; U-100% 15N] MrR121A-1 | 95% H2O/5% D2O | 200 | 6.5 | ambient | 298 | |
| 3 | 3D HNCO | 1 mM [U-100% 13C; U-100% 15N] MrR121A-1 | 95% H2O/5% D2O | 200 | 6.5 | ambient | 298 | |
| 4 | 3D 1H-15N NOESY | 1 mM [U-100% 13C; U-100% 15N] MrR121A-1 | 95% H2O/5% D2O | 200 | 6.5 | ambient | 298 | |
| 5 | 3D 1H-13C NOESY | 1 mM [U-100% 13C; U-100% 15N] MrR121A-1 | 95% H2O/5% D2O | 200 | 6.5 | ambient | 298 | |
| 6 | 2D 1H-15N HSQC | 1 mM [U-100% 13C; U-100% 15N] MrR121A-1 | 95% H2O/5% D2O | 200 | 6.5 | ambient | 298 | |
| 7 | 2D 1H-15N HSQC | 1 mM [U-100% 13C; U-100% 15N] MrR121A-1 | 95% H2O/5% D2O | |||||
| 8 | 2D 1H-15N HSQC | 1 mM [U-100% 13C; U-100% 15N] MrR121A-1 | 95% H2O/5% D2O | |||||
| 9 | 2D 1H-1H TOCSY | 1 mM [U-100% 13C; U-100% 15N] MrR121A-1 | 95% H2O/5% D2O | 200 | 6.5 | ambient | 298 | |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Varian | INOVA | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| simulated annealing | First rounds of refinement with CYANA (ver 2), then XPLOR (ver 2.18) with RDC refinement | NMRView |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the least restraint violations |
| Conformers Calculated Total Number | 50 |
| Conformers Submitted Total Number | 10 |
| Representative Model | 1 (lowest energy) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | chemical shift assignment | NMRView | Johnson, One Moon Scientific | |
| 2 | data analysis | NMRView | Johnson, One Moon Scientific | |
| 3 | collection | VnmrJ | Varian | |
| 4 | data analysis | CYANA | Guntert, Mumenthaler and Wuthrich | |
| 5 | refinement | X-PLOR | Brunger | |
