1S40
SOLUTION STRUCTURE OF THE CDC13 DNA-BINDING DOMAIN COMPLEXED WITH A SINGLE-STRANDED TELOMERIC DNA 11-MER
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D NOESY | 0.8-1.5mM unlabeled, 15N-labeled or 13C,15N-labeled protein; 0.9-1.7mM ssDNA; 50mM imidazole-d4, pH or pD* 7.0; 150mM NaCl; 100mM Na2SO4; 0.02% NaN3; 2mM DTT-d10 in 10% D2O/90% H2O or 100% D2O | 10% D2O/90% H2O or 100% D2O | 150mM NaCl, 100mM Na2SO4 | 7.0 | ambient | 303 | |
| 2 | 3D_15N-separated_NOESY | 150mM NaCl, 100mM Na2SO4 | 7.0 | ambient | 303 | |||
| 3 | 3D_13C-separated_NOESY | 150mM NaCl, 100mM Na2SO4 | 7.0 | ambient | 303 | |||
| 4 | 4D_13C/15N-separated_NOESY | 150mM NaCl, 100mM Na2SO4 | 7.0 | ambient | 303 | |||
| 5 | 4D_13C-separated_NOESY | 150mM NaCl, 100mM Na2SO4 | 7.0 | ambient | 303 | |||
| 6 | Isotope filtered NOESY | 150mM NaCl, 100mM Na2SO4 | 7.0 | ambient | 303 | |||
| 7 | Select-filtered NOESY | 150mM NaCl, 100mM Na2SO4 | 7.0 | ambient | 303 | |||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Varian | UNITY | 600 |
| 2 | Varian | UNITY | 500 |
| 3 | Bruker | DRX | 800 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| distance geometry, simulated annealing, molecular dynamics, matrix relaxation, torsion angle dynamics | X-PLOR | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with acceptable covalent geometry, structures with the lowest energy |
| Conformers Calculated Total Number | 100 |
| Conformers Submitted Total Number | 10 |
| Representative Model | 1 (closest to the average) |
| Additional NMR Experimental Information | |
|---|---|
| Details | Models superimposed using Douglas Theobald's THESEUS program for multiple superpositions, variance-weighted simultaneous superpositioning. The final weighted RMSD from the mean is 0.64152A over all alpha-carbon atoms |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | structure solution | X-PLOR | 3.851 | Brunger |
| 2 | data analysis | NMRPipe | Delaglio, Grzesiek, Vuister, Zhu, Pfeifer, Bax | |
| 3 | refinement | X-PLOR | 3.851 | Brunger |
