2DEN
Solution Structure of the Ubiquitin-Associated Domain of Human BMSC-UbP and its Complex with Ubiquitin
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | titration of sample 1 with sample 2 | 1mM HGB1-UBA | 20mM phosphate, 100mM NaCl, pH6.5 | 6.5 | ambient | 298 | ||
| 2 | titration of sample 2 with sample 1 | 1mM Ubiquitin | 20mM phosphate, 100mM NaCl, pH6.5 | 6.5 | ambient | 298 | ||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Varian | INOVA | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| molecular dynamics | Based on NMR titration data, the complex structrue is constructed using the HADDOCK program. | HADDOCK |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the lowest energy |
| Conformers Calculated Total Number | 200 |
| Conformers Submitted Total Number | 10 |
| Representative Model | 1 (lowest energy) |
| Additional NMR Experimental Information | |
|---|---|
| Details | This complex model is constructed by using the HADDOCK program which employs the Ambiguous Interaction Restraints (AIR) that are obtained from the reciprocal NMR titration of the two samples. |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | HADDOCK | 1.3 | Cyril Dominguez, Rolf Boelens and Alexandre M.J.J. Bonvin |
| 2 | structure solution | HADDOCK | 1.3 | Cyril Dominguez, Rolf Boelens and Alexandre M.J.J. Bonvin |
