SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D NOESY | 2MM cycloCP-11 DODECYLPHOSPHOCHOLINE | aqueous | 200mM DPC | 4.6 | AMBIENT | 310 | |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Varian | INOVA | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| DISTANCE GEOMETRY AND SIMULATED ANNEALING | THE STRUCTURES ARE BASED ON 157 (NON -REDUNDANT) NOE-DERIVED DISTANCE RESTRAINTS, 65 INTRARESIDUE AND 92 INTER-RESIDUE RESTRAINTS. STRUCTURES WERE GENERATED USING DGII (Accelrys) AND THEN REFINED USING XPLOR. | X-PLOR |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the least restraint violations,structures with the lowest energy |
| Conformers Calculated Total Number | 20 |
| Conformers Submitted Total Number | 10 |
| Representative Model | 1 (closest to the average) |
| Additional NMR Experimental Information | |
|---|---|
| Details | THIS STRUCTURE WAS DETERMINED USING STANDARD 2D HOMONUCLEAR TECHNIQUES |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | X-PLOR | 3.851 | BRUNGER |
| 2 | structure solution | NMRPipe | year 2002 | Delaglio |
| 3 | structure solution | NMRView | 4.0.3. | Johnson |
| 4 | structure solution | DGII | 97.2 | Accelrys Inc. |
