2BGF
NMR structure of Lys48-linked di-ubiquitin using chemical shift perturbation data together with RDCs and 15N-relaxation data
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | HSQC | 90% WATER/10% D20 | 20 mM | 6.8 | 1.0 atm | 298.0 | ||
| 2 | TOCSY | 90% WATER/10% D20 | 20 mM | 6.8 | 1.0 atm | 298.0 | ||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | OTHER | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| HADDOCK | REFINEMENT IS DONE IN EXPLICIT SOLVENT. REFINEMENT AND STRUCTURE CALCULATION DETAILS CAN BE FOUND IN DOMINGUEZ ET AL, JACS 2003, 125, 173 | HADDOCK |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | LOWEST ENERGY STRUCTURES OF LOWEST ENERGY CLUSTER |
| Conformers Calculated Total Number | 200 |
| Conformers Submitted Total Number | 10 |
| Representative Model | 1 (n/a) |
| Additional NMR Experimental Information | |
|---|---|
| Details | THE STRUCTURE WAS DETERMINED WITH HADDOCK USING CHEMICAL SHIFT PERTURBATION DATA AS AMBIGUOUS INTERACTION RESTRAINTS AND RESIDUAL DIPOLAR COUPLINGS BOTH AS DIRECT RESTRAINTS (SANI) AND INTERVECTOR PROJECTION ANGLE RESTRAINTS (VEAN). STRUCTURAL CHARACTERISTICS OF ENSEMBLE OF 10 BEST: AVERAGE (STANDARD DEVIATION) INTERMOLECULAR ENERGIES RAMACHANDRAN ANALYSIS: |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | HADDOCK | DOMINGUEZ, BOELENS,BONVIN | |
| 2 | structure solution | HADDOCK | ||
