1B6X
3,N4-ETHENO-2'-DEOXYCYTIDINE OPPOSITE GUANINE IN AN 11-MER DUPLEX, SOLUTION STRUCTURE FROM NMR AND MOLECULAR DYNAMICS, 4 STRUCTURES
SOLUTION NMR
NMR Experiment | ||||||||
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Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
1 | NOESY | 6.8 | 298 | |||||
2 | COSY | 6.8 | 298 | |||||
3 | DQF-COSY | 6.8 | 298 | |||||
4 | TOCSY | 6.8 | 298 | |||||
5 | COSY45 | 6.8 | 298 | |||||
6 | 15N-HMQC | 6.8 | 298 |
NMR Spectrometer Information | |||
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Spectrometer | Manufacturer | Model | Field Strength |
1 | Varian | INOVA | 500 |
2 | Bruker | AM | 600 |
3 | Bruker | AND AMX | 600 |
NMR Refinement | ||
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Method | Details | Software |
RESTRAINED MOLECULAR DYNAMICS SIMULATIONS | REFINEMENT DETAILS CAN BE FOUND IN THE JRNL CITATION ABOVE. | X-PLOR |
NMR Ensemble Information | |
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Conformer Selection Criteria | |
Conformers Calculated Total Number | 4 |
Conformers Submitted Total Number | 4 |
Representative Model | 1 (n/a) |
Additional NMR Experimental Information | |
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Details | THE STRUCTURE WAS DETERMINED USING 2D PROTON NMR FOLLOWED BY DISTANCE RESTRAINED MOLECULAR DYNAMICS SIMULATIONS, AND FURTHER REFINED USING THE FULL RELAXATION MATRIX BACK CALCULATION APPROACH. |
Computation: NMR Software | ||||
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# | Classification | Version | Software Name | Author |
1 | refinement | X-PLOR | 3.1 | BRUNGER |
2 | structure solution | Felix | ||
3 | structure solution | X-PLOR |