SOLUTION STRUCTURE AND RELAXATION MEASUREMENTS OF AN ANTIGEN-FREE HEAVY CHAIN VARIABLE DOMAIN (VHH) FROM LLAMA
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D NOESY | 3mM 15N H14; 10mM deuterated Na acetate pH4.6 | 90% H2O/10% D2O | 4.6 | ambient | 300 | ||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | DRX | 500 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| distance geometry, molecular dynamics | The structures are based on a total of 1295 restraints, 1181 are NOE-derived distance constraints, 57 dihedral angle restraints, 51 distance restraints from hydrogen bonds and 6 from the disulfide bridge. | UXNMR |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | Structures with acceptable covalent geometry, structures with favorable non-bond energy, structures with the least restraint violations,structures with the lowest energy |
| Conformers Calculated Total Number | 50 |
| Conformers Submitted Total Number | 20 |
| Representative Model | 1 (lowest energy) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | collection | UXNMR | 2.6 | BRUKER |
| 2 | processing | UXNMR | 2.6 | BRUKER |
| 3 | data analysis | XEASY | 1.3.13 | Bartels |
| 4 | structure solution | DIANA | 2.8 | Guntert |
| 5 | refinement | CNS | 1.0 | Brunger |
