2DCR
Fully automated solution structure determination of the Fes SH2 domain
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 3D_13C-separated_NOESY | 1.2MM UNIFORMLY 13C AND 15N LABELED PROTEIN; 20MM TRIS-HCL BUFFER; 100MM NACL; 1MM DITHIOTHREITOL; 0.02% NAN3 | 7.0 | AMBIENT | 298 | |||
| 2 | 3D_15N-separated_NOESY | 1.2MM UNIFORMLY 13C AND 15N LABELED PROTEIN; 20MM TRIS-HCL BUFFER; 100MM NACL; 1MM DITHIOTHREITOL; 0.02% NAN3 | 7.0 | AMBIENT | 298 | |||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | DRX | 600 |
| 2 | Bruker | AVANCE | 800 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| Fully automated NMR spectrum analysis and structure calculation without human intervention. Chemical shift assignments and conformational restraints have not been verified manually. | FLYA | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the least restraint violations |
| Conformers Calculated Total Number | 100 |
| Conformers Submitted Total Number | 20 |
| Representative Model | 1 (closest to the average) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | structure solution | FLYA | 1.0 | Lopez-Mendez, B,, Guntert, P. |
| 2 | structure solution | CYANA | 2.1 | Guntert, P. et al. |
| 3 | refinement | OPALp | 1.2 | Koradi, R., Billeter, M., Guntert, P. |
