Solution structure of the human TSG-6 Link module in the presence of a hyaluronan octasaccharide
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 15N-NOESY-HSQC | 10% D2O, 1-3MM (1:1 LINK_TSG6:OCTASACCHARIDE) | ~2MM NA IONS | 6.0 | 1 atm | 298 | ||
| 2 | 15N-HSQC-NOESY-HSQC | 10% D2O, 1-3MM (1:1 LINK_TSG6:OCTASACCHARIDE) | ~2MM NA IONS | 6.0 | 1 atm | 298 | ||
| 3 | 13C-NOESY-HSQC | 10% D2O, 1-3MM (1:1 LINK_TSG6:OCTASACCHARIDE) | ~2MM NA IONS | 6.0 | 1 atm | 298 | ||
| 4 | 2D-NOESY | 10% D2O, 1-3MM (1:1 LINK_TSG6:OCTASACCHARIDE) | ~2MM NA IONS | 6.0 | 1 atm | 298 | ||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Home-built | 750 | |
| 2 | Home-built | 600 | |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| AB INITIO SIMULATED ANNEALING | REFINEMENT DETAILS CAN BE FOUND IN THE JRNL CITATION ABOVE | CNS |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | LEAST RESTRAINT VIOLATION |
| Conformers Calculated Total Number | 250 |
| Conformers Submitted Total Number | 20 |
| Representative Model | 1 (lowest energy) |
| Additional NMR Experimental Information | |
|---|---|
| Details | STRUCTURE DETERMINED BY NMR SPECTROSCOPY ON UNIFORMLY 15N- AND 13C,15N-LABELLED LINK_TSG6 |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | CNS | BRUNGER,ADAMS,CLORE,DELANO,GROS, GROSSE- KUNSTLEVE,JIANG,KUSZEWSKI,NILGES, PANNU,READ, RICE,SIMONSON,WARREN | |
| 2 | structure solution | Felix | 2.3 | |
| 3 | structure solution | XEASY | ||
| 4 | structure solution | CNS | ||
