2RMN
The solution structure of the p63 DNA-binding domain
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 3D HNHA | 0.7mM [U-15N] p63BDB; 50mM potassium chloride; 50mM potassium phosphate; 5mM DTT; 95% H2O, 5% D2O | 95% H2O/5% D2O | 100 | 6.8 | ambient | 303 | |
| 2 | 3D HNHB | 0.7mM [U-15N] p63BDB; 50mM potassium chloride; 50mM potassium phosphate; 5mM DTT; 95% H2O, 5% D2O | 95% H2O/5% D2O | 100 | 6.8 | ambient | 303 | |
| 3 | 3D 1H-15N NOESY | 0.7mM [U-15N] p63BDB; 50mM potassium chloride; 50mM potassium phosphate; 5mM DTT; 95% H2O, 5% D2O | 95% H2O/5% D2O | 100 | 6.8 | ambient | 303 | |
| 4 | 3D 1H-13C NOESY | 0.7mM [U-13C; U-15N] p63BDB; 50mM potassium chloride; 50mM potassium phosphate; 5mM DTT; 95% H2O, 5% D2O | 95% H2O/5% D2O | 100 | 6.8 | ambient | 303 | |
| 5 | 3D CNH NOESY | 0.7mM [U-13C; U-15N] p63BDB; 50mM potassium chloride; 50mM potassium phosphate; 5mM DTT; 95% H2O, 5% D2O | 95% H2O/5% D2O | 100 | 6.8 | ambient | 303 | |
| 6 | 3D 1H-15N NOESY | 0.7mM [U-13C; U-15N] p63BDB; 50mM potassium chloride; 50mM potassium phosphate; 5mM DTT; 95% H2O, 5% D2O | 95% H2O/5% D2O | 100 | 6.8 | ambient | 303 | |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AVANCE | 900 |
| 2 | Bruker | AVANCE | 900 |
| 3 | Bruker | DMX | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| simulated annealing | Sparky | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the least restraint violations |
| Conformers Calculated Total Number | 200 |
| Conformers Submitted Total Number | 21 |
| Representative Model | 1 (minimized average structure) |
| Additional NMR Experimental Information | |
|---|---|
| Details | CNH-NOESY means 13C-HSQC-NOE-15N-HSQC |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | chemical shift assignment | Sparky | 3.110 | Goddard |
| 2 | data analysis | Sparky | 3.110 | Goddard |
| 3 | peak picking | Sparky | 3.110 | Goddard |
| 4 | structure solution | X-PLOR NIH | 2.16.0 | Schwieters, Kuszewski, Tjandra and Clore |
| 5 | refinement | X-PLOR NIH | 2.16.0 | Schwieters, Kuszewski, Tjandra and Clore |
| 6 | geometry optimization | TALOS | Cornilescu, Delaglio and Bax | |
| 7 | collection | XwinNMR | Bruker Biospin | |
| 8 | processing | XwinNMR | Bruker Biospin | |
