6HZ2
SOLUTION NMR STRUCTURE OF MAXIMIN 3 IN 50% TRIFLUOROETHANOL
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 1D | 0.19 mM Maximin 3 | trifluoroethanol/water | 0 | 7.0 | 1 atm | 298 | Bruker AVANCE 600 |
| 2 | 2D 1H-1H TOCSY | 0.19 mM Maximin 3 | trifluoroethanol/water | 0 | 7.0 | 1 atm | 298 | Bruker AVANCE 600 |
| 3 | 2D 1H-1H NOESY | 0.19 mM Maximin 3 | trifluoroethanol/water | 0 | 7.0 | 1 atm | 298 | Bruker AVANCE 600 |
| 4 | 2D 1H-13C HSQC | 0.19 mM Maximin 3 | trifluoroethanol/water | 0 | 7.0 | 1 atm | 298 | Bruker AVANCE 600 |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AVANCE | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| simulated annealing | CYANA | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | target function |
| Conformers Calculated Total Number | 100 |
| Conformers Submitted Total Number | 20 |
| Representative Model | 1 (medoid) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | processing | TopSpin | 2.1 | Bruker Biospin |
| 2 | peak picking | NMRFAM-SPARKY | NATIONAL MAGNETIC RESONANCE FACILITY AT MADISON | |
| 3 | chemical shift assignment | NMRFAM-SPARKY | NATIONAL MAGNETIC RESONANCE FACILITY AT MADISON | |
| 4 | structure calculation | CYANA | 2 | Guntert, Mumenthaler and Wuthrich |
| 5 | refinement | NAMD | NIH CENTER FOR MACROMOLECULAR MODELING & BIOINFORMATICS - UNIVERSITY OF ILLINOIS AT URBANA-CHAMPAIGN | |
