2KOJ
Solution structure of mouse Par-3 PDZ2 (residues 450-558)
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 3D_15N-separated_NOESY | 1 mM [U-100% 13C; U-100% 15N] mPar3 PDZ2, 20 mM sodium phosphate, 50 mM sodium chloride, 0.02 % sodium azide, 90% H2O, 10% D2O | 90% H2O/10% D2O | 54 | 7.0 | AMBIENT | 298 | |
| 2 | 3D_13C-separated_NOESY | 1 mM [U-100% 13C; U-100% 15N] mPar3 PDZ2, 20 mM sodium phosphate, 50 mM sodium chloride, 0.02 % sodium azide, 90% H2O, 10% D2O | 90% H2O/10% D2O | 54 | 7.0 | AMBIENT | 298 | |
| 3 | 3D_13C-separated_NOESY (AROMATIC) | 1 mM [U-100% 13C; U-100% 15N] mPar3 PDZ2, 20 mM sodium phosphate, 50 mM sodium chloride, 0.02 % sodium azide, 90% H2O, 10% D2O | 90% H2O/10% D2O | 54 | 7.0 | AMBIENT | 298 | |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AVANCE II | 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 1307 NOE CONSTRAINTS (219 INTRA, 388 SEQUENTIAL, 209 MEDIUM, AND 491 LONG RANGE) AND 117 PHI AND PSI DIHEDRAL ANGLE CONSTRAINTS. | TopSpin |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | target function |
| Conformers Calculated Total Number | 100 |
| Conformers Submitted Total Number | 20 |
| Representative Model | 1 (lowest energy) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | collection | TopSpin | 2.1 | Bruker |
| 2 | processing | NMRPipe | 2007 | 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. |
