1NK3
VND/NK-2 HOMEODOMAIN/DNA COMPLEX, NMR, MINIMIZED AVERAGE STRUCTURE
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 15N-EDITED 3D NOESY H2O | H2O | 60mM | 6.0 | 1 atm | 308 | ||
| 2 | 13C-EDITED 3D NOESY D2O | H2O | 60mM | 6.0 | 1 atm | 308 | ||
| 3 | 12C-FILTERED 2D NOESY D2O | H2O | 60mM | 6.0 | 1 atm | 308 | ||
| 4 | 1-1 SEMISELECTIVE 2D NOESY H2O | H2O | 60mM | 6.0 | 1 atm | 308 | ||
| 5 | DEUTERIUM EXCHANGE 15N 2D HMQC H2O | H2O | 60mM | 6.0 | 1 atm | 308 | ||
| 6 | QUANTITATIVE HN-HALPHA J-COUPLING | H2O | 60mM | 6.0 | 1 atm | 308 | ||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AMX600 | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| DISTANCE GEOMETRY/ SIMULATED ANNEALING | NMR REFINE/INSIGHT II 97 | INSIGHT II 97 AUTHOR : MSI |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | LEAST RESTRAINT VIOLATION |
| Conformers Calculated Total Number | 80 |
| Conformers Submitted Total Number | 1 |
| Additional NMR Experimental Information | |
|---|---|
| Details | THIS MODEL IS THE AVERAGE STRUCTURE OF THE ENSEMBLE OF 20 STRUCTURES (1NK2). THE UNSTRUCTURED N-TERMINAL AND C-TERMINAL AMINO ACIDS (P 101-P 107 AND P 171-P 177 IN PDB ENTRY 1NK2) WERE REMOVED PRIOR TO MINIMIZATION OF THE AVERAGE STRUCTURE BY THE MD_SCHE DULE PROGRAM OF INSIGHTII/NMR REFINE, SUBJECT TO ALL EXPERIMENTAL RESTRAINTS FOR THE DNA AND REMAINING PROTEIN RESIDUES. THE REMAINING PROTEIN RESIDUES ARE RENUMBERED STARTING WITH P 100 SO THAT THE RESIDUE NUMBERING FOLLOWS THE STANDARD, CANONICAL NUMBER ING SCHEME FOR HOMEODOMAINS. |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | INSIGHT II 97 AUTHOR : MSI | MSI | |
| 2 | structure solution | NMR REFINE | REFINE | |
