2GOV
Solution structure of Murine p22HBP
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 3D_15N-separated_NOESY | 1.0 mM p22HBP U-15N/13C, 50 mM sodium phosphate | 90% H2O/10% D2O | 28 mM | 8.0 | AMBIENT | 303 | |
| 2 | 3D_13C-separated_NOESY | 1.0 mM p22HBP U-15N/13C, 50 mM sodium phosphate | 90% H2O/10% D2O | 28 mM | 8.0 | AMBIENT | 303 | |
| 3 | 3D_13C-separated_NOESY (AROMATIC) | 1.0 mM p22HBP U-15N/13C, 50 mM sodium phosphate | 90% H2O/10% D2O | 28 mM | 8.0 | AMBIENT | 303 | |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | DRX | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| AUTOMATED METHODS WERE USED FOR BACKBONE CHEMICAL SHIFT ASSIGNMENT AND ITERATIVE NOE REFINEMENT. FINAL STRUCTURES WERE OBTAINED BY MOLECULAR DYNAMICS IN EXPLICIT SOLVENT | STRUCTURES ARE BASED ON A TOTAL OF 1851 NOE CONSTRAINTS ( 372 INTRA, 425 SEQUENTIAL, 276 MEDIUM and 778 LONG RANGE CONSTRAINTS) AND 276 PHI AND PSI DIHEDRAL ANGLE CONSTRAINTS. | XwinNMR |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | target function |
| Conformers Calculated Total Number | 100 |
| Conformers Submitted Total Number | 20 |
| Representative Model | 1 (lowest energy) |
| Additional NMR Experimental Information | |
|---|---|
| Details | ALL TRIPLE-RESONANCE AND NOESY SPECTRA WERE ACQUIRED USING A CRYOGENIC PROBE. |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | collection | XwinNMR | 3.5 | Bruker |
| 2 | processing | NMRPipe | 2004 | Delagio,F. et al. |
| 3 | data analysis | XEASY | 1.3 | Eccles, C.; Guntert, P.; Billeter, M.; Wuthrich, K. |
| 4 | data analysis | SPSCAN | 1.1.0 | R.W. Glaser |
| 5 | data analysis | GARANT | 2.1 | C. Bartels |
| 6 | structural calculation | CYANA | 2.1 | Guntert, P. |
| 7 | refinement | Xplor-NIH | 2.9.3 | SCHWIETERS, C.D., KUSZEWSKI, J.J., TJANDRA, N., CLORE, G.M. |
