1GH9
SOLUTION STRUCTURE OF A 8.3 KDA PROTEIN (GENE MTH1184) FROM METHANOBACTERIUM THERMOAUTOTROPHICUM
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 3D_13C-SEPARATED_NOESY | 1-2MM PROTEIN 15N,13C 50MM PHOSPHATE BUFFER; 0.15M NACL; 1MM DTT | 0.15 | 6.30 | AMBIENT | 305.00 | ||
| 2 | 3D_15N-SEPARATED_NOESY | 1-2MM PROTEIN 15N,13C 50MM PHOSPHATE BUFFER; 0.15M NACL; 1MM DTT | 0.15 | 6.30 | AMBIENT | 305.00 | ||
| 3 | HNHA | 1-2MM PROTEIN 15N,13C 50MM PHOSPHATE BUFFER; 0.15M NACL; 1MM DTT | 0.15 | 6.30 | AMBIENT | 305.00 | ||
| 4 | 2D NOESY | 1-2MM PROTEIN 15N,13C 50MM PHOSPHATE BUFFER; 0.15M NACL; 1MM DTT | 0.15 | 6.30 | AMBIENT | 305.00 | ||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | DRX | 500 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| simulated annealing | THE STRUCTURES ARE BASED ON A TOTAL OF 950 RESTRAINTS INCLUDING 317 INTRARESIDUAL, 217 SEQUENTIAL, 92 MEDIUM, AND 236 LONG-RANGE NOES, 62 DIHEDRAL PHI ANGLES, AND 26 HYDROGEN BONDS. | XwinNMR |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the lowest energy |
| Conformers Calculated Total Number | 50 |
| Conformers Submitted Total Number | 20 |
| Representative Model | 1 (n/a) |
| Additional NMR Experimental Information | |
|---|---|
| Details | THE STRUCTURE WAS DETERMINED USING BOTH TRIPLE- RESONANCE AND HOMONUCLEAR TECHNIQUES. |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | structure solution | XwinNMR | 2.1 | |
| 2 | structure solution | GIFA V.4 | V.4 | |
| 3 | structure solution | XEASY | 1.3.13 | |
| 4 | structure solution | CNS | 0.5 | |
| 5 | structure solution | ARIA | 0.1 | |
| 6 | refinement | ARIA | 0.1 | |
