1Z4H
The response regulator TorI belongs to a new family of atypical excisionase
SOLUTION NMR
NMR Experiment | ||||||||
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Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
1 | 3D_15N-separated_NOESY | 1.5mM TorI U-15N, 50mM phosphate buffer | 90% H20, 10% D20 | 5.9 | ambient | 278 | ||
2 | 3D HNCO | 1.5mM TorI U-15N,13C, 50mM phosphate buffer, 90% H20, 10% D20 | 90% H20, 10%D2O | 5.9 | ambient | 278 | ||
3 | 3D HNCA | 1.5mM TorI U-15N,13C, 50mM phosphate buffer, 90% H20, 10% D20 | 90% H20, 10%D2O | 5.9 | ambient | 278 | ||
4 | CBCA(CO)NH | 1.5mM TorI U-15N,13C, 50mM phosphate buffer, 90% H20, 10% D20 | 90% H20, 10%D2O | 5.9 | ambient | 278 | ||
5 | HN(CO)CA | 1.5mM TorI U-15N,13C, 50mM phosphate buffer, 90% H20, 10% D20 | 90% H20, 10%D2O | 5.9 | ambient | 278 | ||
6 | HCCH-TOCSY | 1.5mM TorI U-13C, 50mM phosphate buffer | 90% H20, 10% D20 | 5.9 | ambient | 278 | ||
7 | 2D NOESY | 1.5mM TorI unlabelled, 50mM phosphate buffer | 90% H20, 10% D20 | 5.9 | ambient | 278 | ||
8 | 2D TOCSY | 1.5mM TorI unlabelled, 50mM phosphate buffer | 90% H20, 10% D20 | 5.9 | ambient | 278 | ||
9 | 3D_13C-separated_NOESY | 1.5mM TorI U-13C, 50mM phosphate buffer | 90% H20, 10% D20 | 5.9 | ambient | 278 | ||
10 | HNHA | 1.5mM TorI U-15N, 50mM phosphate buffer | 90% H20, 10% D20 | 5.9 | ambient | 278 |
NMR Spectrometer Information | |||
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Spectrometer | Manufacturer | Model | Field Strength |
1 | Bruker | DRX | 500 |
2 | Varian | INOVA | 800 |
NMR Refinement | ||
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Method | Details | Software |
non-bonded interaction for simulated annealing and refinement in an explicit water box. | 1341 restraints: 1173 distance restraints + 68 dihedral angle constraints from TALOS + 100 dihedral angle constraints from CSI and 3JHNHa. | XwinNMR |
NMR Ensemble Information | |
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Conformer Selection Criteria | structures with the least restraint violations |
Conformers Calculated Total Number | 100 |
Conformers Submitted Total Number | 17 |
Representative Model | 1 (lowest energy) |
Additional NMR Experimental Information | |
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Details | Structure calculations were performed with ARIA 1.2 using noe's, phi angle dihedral restraints estimated from 3JHNHa and TALOS-derived dihedral angle constraints. |
Computation: NMR Software | ||||
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# | Classification | Version | Software Name | Author |
1 | processing | XwinNMR | 3.1 | Bruker |
2 | data analysis | Felix | 2002 | Accelrys |
3 | structure solution | CNS | ARIA 1.2 | Brunger/Nilges |
4 | refinement | CNS | ARIA 1.2 |