2KCY
SOLUTION STRUCTURE OF RIBOSOMAL PROTEIN S8E FROM Methanothermobacter thermautotrophicus, NORTHEASTSTRUCTURAL GENOMICS CONSORTIUM (NESG) TARGET TR71D
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D 1H-15N HSQC | 0.94 mM [U-100% 13C; U-100% 15N] protein-1 | 95% H2O/5% D2O | n.a. | 6.5 | ambient | 298 | |
| 2 | 2D 1H-15N HSQC | 0.94 mM [U-100% 13C; U-100% 15N] protein-1 | 95% H2O/5% D2O | n.a. | 6.5 | ambient | 298 | |
| 3 | 2D 1H-15N HSQC | 0.94 mM [U-100% 13C; U-100% 15N] protein-1 | 95% H2O/5% D2O | n.a. | 6.5 | ambient | 298 | |
| 4 | 3D 1H-15N NOESY | 0.94 mM [U-100% 13C; U-100% 15N] protein-1 | 95% H2O/5% D2O | n.a. | 6.5 | ambient | 298 | |
| 5 | 3D 1H-13C NOESY | 0.94 mM [U-100% 13C; U-100% 15N] protein-1 | 95% H2O/5% D2O | n.a. | 6.5 | ambient | 298 | |
| 6 | 3D 1H-13C NOESY | 0.94 mM [U-100% 13C; U-100% 15N] protein-3 | 100% D2O | n.a. | 6.5 | ambient | 298 | |
| 7 | 3D HNCO | 0.94 mM [U-100% 13C; U-100% 15N] protein-1 | 95% H2O/5% D2O | n.a. | 6.5 | ambient | 298 | |
| 8 | 3D CBCA(CO)NH | 0.94 mM [U-100% 13C; U-100% 15N] protein-1 | 95% H2O/5% D2O | n.a. | 6.5 | ambient | 298 | |
| 9 | 3D HNCACB | 0.94 mM [U-100% 13C; U-100% 15N] protein-1 | 95% H2O/5% D2O | n.a. | 6.5 | ambient | 298 | |
| 10 | 3D C(CO)NH | 0.94 mM [U-100% 13C; U-100% 15N] protein-1 | 95% H2O/5% D2O | n.a. | 6.5 | ambient | 298 | |
| 11 | 3D HBHA(CO)NH | 0.94 mM [U-100% 13C; U-100% 15N] protein-1 | 95% H2O/5% D2O | n.a. | 6.5 | ambient | 298 | |
| 12 | 2D 1H-15N HSQC | 1.0 mM [U-10% 13C; U-99% 15N] protein-2 | 95% H2O/5% D2O | n.a. | 6.5 | ambient | 298 | |
| 13 | 2D 1H-13C HSQC | 1.0 mM [U-10% 13C; U-99% 15N] protein-2 | 95% H2O/5% D2O | n.a. | 6.5 | ambient | 298 | |
| 14 | 2D 1H-13C HSQC | 0.94 mM [U-100% 13C; U-100% 15N] protein-3 | 100% D2O | n.a. | 6.5 | ambient | 298 | |
| 15 | 2D 1H-15N HSQC_TROSY | 1.0 mM [U-10% 13C; U-99% 15N] protein-4 | 95% H2O/5% D2O | n.a. | 6.5 | ambient | 298 | |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AVANCE | 800 |
| 2 | GE | AVANCE | 800 |
| 3 | Varian | INOVA | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| distance geometry, simulated annealing, molecular dynamics, torsion angle dynamics | CNS | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | target function |
| Conformers Calculated Total Number | 100 |
| Conformers Submitted Total Number | 20 |
| Representative Model | 1 (lowest energy) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | CNS | Brunger, Adams, Clore, Gros, Nilges and Read | |
| 2 | structure solution | CNS | Brunger, Adams, Clore, Gros, Nilges and Read | |
| 3 | geometry optimization | CNS | Brunger, Adams, Clore, Gros, Nilges and Read | |
| 4 | refinement | CYANA | 3.0 | Guntert, Mumenthaler and Wuthrich |
| 5 | structure solution | CYANA | 3.0 | Guntert, Mumenthaler and Wuthrich |
| 6 | geometry optimization | CYANA | 3.0 | Guntert, Mumenthaler and Wuthrich |
| 7 | refinement | AutoStructure | Huang, Tejero, Powers and Montelione | |
| 8 | data analysis | AutoStructure | Huang, Tejero, Powers and Montelione | |
| 9 | peak picking | AutoStructure | Huang, Tejero, Powers and Montelione | |
| 10 | chemical shift assignment | XEASY | Bartels et al. | |
| 11 | data analysis | XEASY | Bartels et al. | |
| 12 | peak picking | XEASY | Bartels et al. | |
| 13 | chemical shift assignment | AutoAssign | Zimmerman, Moseley, Kulikowski and Montelione | |
| 14 | data analysis | AutoAssign | Zimmerman, Moseley, Kulikowski and Montelione | |
| 15 | peak picking | AutoAssign | Zimmerman, Moseley, Kulikowski and Montelione | |
| 16 | processing | NMRPipe | Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax | |
| 17 | collection | TopSpin | Bruker Biospin | |
| 18 | collection | VnmrJ | Varian | |
| 19 | data analysis | PSVS | Bhattacharya and Montelione | |
| 20 | refinement | PSVS | Bhattacharya and Montelione | |
