SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 3D_15N-separated_NOESY | 0.55 mM [U-100% 13C; U-100% 15N] C6orf130, 20 mM BisTris, 200 mM sodium chloride, 2 mM DTT, 7 % [U-100% 2H] D2O, 93 % H2O, 93% H2O, 7% D2O | 93% H2O/7% D2O | 200 | 6.5 | AMBIENT | 298 | |
| 2 | 3D_13C-separated_NOESY | 0.55 mM [U-100% 13C; U-100% 15N] C6orf130, 20 mM BisTris, 200 mM sodium chloride, 2 mM DTT, 7 % [U-100% 2H] D2O, 93 % H2O, 93% H2O, 7% D2O | 93% H2O/7% D2O | 200 | 6.5 | AMBIENT | 298 | |
| 3 | 3D_13C-separated_NOESY (AROMATIC) | 0.55 mM [U-100% 13C; U-100% 15N] C6orf130, 20 mM BisTris, 200 mM sodium chloride, 2 mM DTT, 7 % [U-100% 2H] D2O, 93 % H2O, 93% H2O, 7% D2O | 93% H2O/7% D2O | 200 | 6.5 | AMBIENT | 298 | |
| 4 | 3D_13C-F1-Filtered_13C-F3_separated_NOESY | 0.55 mM [U-100% 13C; U-100% 15N] C6orf130, 20 mM BisTris, 200 mM sodium chloride, 2 mM DTT, 7 % [U-100% 2H] D2O, 93 % H2O, 93% H2O, 7% D2O | 93% H2O/7% D2O | 200 | 6.5 | AMBIENT | 298 | |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | DRX | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| torsion angle dynamics, molecular dynamics | 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 1971 NOE CONSTRAINTS (758 INTRA, 418 SEQUENTIAL, 238 MEDIUM and 557 LONG RANGE CONSTRAINTS) AND 180 PHI AND PSI DIHEDRAL ANGLE CONSTRAINTS., STRUCTURES ARE BASED ON A TOTAL OF 1971 NOE CONSTRAINTS (758 INTRA, 418 SEQUENTIAL, 238 MEDIUM and 557 LONG RANGE CONSTRAINTS) AND 180 PHI AND PSI DIHEDRAL ANGLE CONSTRAINTS. | Xplor-NIH |
| 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 | refinement | Xplor-NIH | 2.23 | SCHWIETERS,C.D.,KUSZEWSKI,J.J.,TJANDRA,N.,CLORE,G.M. |
| 2 | collection | TopSpin | 1.3 | Bruker |
| 3 | processing | NMRPipe | 2006 | Delagio,F. et al. |
| 4 | data analysis | XEASY | 1.3 | Eccles, C., Guntert, P., Billeter, M., Wuthrich, K. |
| 5 | data analysis | GARANT | 2.1 | C. Bartels |
| 6 | structural calculation | CYANA | 3.0 | Guntert, P. |
| 7 | refinement | CYANA | SCHWIETERS,C.D.,KUSZEWSKI,J.J.,TJANDRA,N.,CLORE,G.M. | |
