3ZUA
A C39-like domain
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | NOESY (ALIPHATIC | 93% H2O/7% D2O | 0.2 | 6.0 | 1.0 atm | 303.0 | ||
| 2 | AROMATIC | 93% H2O/7% D2O | 0.2 | 6.0 | 1.0 atm | 303.0 | ||
| 3 | AMID) | 93% H2O/7% D2O | 0.2 | 6.0 | 1.0 atm | 303.0 | ||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Varian | VNMRS | 900 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| ARIA | REFINEMENT DETAILS CAN BE FOUND IN THE JRNL CITATION ABOVE. | CNS 1.21 WITH ARIA PATCHES |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | MINIMAL ENERGY |
| Conformers Calculated Total Number | 100 |
| Conformers Submitted Total Number | 10 |
| Representative Model | 1 (n/a) |
| Additional NMR Experimental Information | |
|---|---|
| Details | THE STRUCTURE WAS DETERMINED BY NOE DERIVED DISTANCE RESTRAINTS FROM (1H-1H-13C)-NOESY-HSQC ALIPHATIC & AROMATIC AND (1H-15N-1H)-HSQC-NOESY USING CHEMICAL SHIFT ASSIGNMENTS DEPOSITED IN BMRB ENTRY 17403. |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | CNS 1.21 WITH ARIA PATCHES | PATCHES | BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE- KUNSTLEVE,JIANG,KUSZEWSKI,NILGES,PANNU,READ, RICE,SIMONSON,WARREN |
| 2 | structure solution | DANGLE | 1.1 | |
| 3 | structure solution | VNMRJ 2.3A | 2.3A | |
| 4 | structure solution | ARIA | 2.3.1 | |
| 5 | structure solution | AZARA | 2.8 | |
| 6 | structure solution | CCPNMR ANALYSIS | 2.1 | |
| 7 | structure solution | NMRPIPE | 5.4.2010.250.17.50 | |
| 8 | structure solution | TALOSPLUS 3.60F1.2011.080. | 13.41 | |
