1Z6C
Solution structure of an EGF pair (EGF34) from vitamin K-dependent protein S
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 3D_15N-separated_NOESY | 1mM EGF34 U-15N; pH 6.0; 0.1mM NaN3; 1mM DSS; 10mM CaCl2 | 90% H2O/10% D2O | low | 6.0 | ambient | 309 | |
| 2 | 2D NOESY | 1mM EGF34 U-15N; pH 6.0; 0.1mM NaN3; 1mM DSS; 10mM CaCl2 | 90% H2O/10% D2O | low | 6.0 | ambient | 309 | |
| 3 | IPAP | 0.5 mM EGF34 U-15N; phage Pf1 16 mg/ml; pH 6.0; 10mM CaCl2 | 90% H2O/10% D2O | low | 6.0 | ambient | 309 | |
| 4 | 2D NOESY | 1mM EGF34; pH 6.0; 0.1 mM NaN3; 1mM Dss; 10 mM CaCl2 | 100% D2O | low | 6.0 | ambient | 309 | |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Varian | UNITY | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| Simulated annealing Torsion angle dynamics | The structures are based on a total of 912 restraints, 756 NOE restraints, 76 torsion angle restraints, 46 residual dipolar couplings and 30 restraints from hydrogen bonds | CNS |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the lowest energy |
| Conformers Calculated Total Number | 200 |
| Conformers Submitted Total Number | 20 |
| Representative Model | 1 (lowest energy) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | structure solution | CNS | 1.1 | Brunger |
| 2 | processing | VNMR | 5.1 | |
| 3 | data analysis | Sparky | 3.1 | Goddard and Keller |
| 4 | processing | Felix | 97 | |
| 5 | refinement | CNS | 1.1 | |
