2I7E
GAAA tetralooop receptor complex with associated cobalt hexammine.
SOLUTION NMR
NMR Experiment | ||||||||
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Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
1 | 2D NOESY | 1 mM GAAA tetraloop receptor RNA, 10 mM MgCl2, 2 mM cobalt hexaamine, 50 mM NaCl, pH 7.0; 90% H2O 10 %D2O | 90% H2O/10% D2O | 7.0 | ambient | 283 | ||
2 | 2D HMQC | 1 mM GAAA tetraloop receptor RNA, 10 mM MgCl2, 2 mM cobalt hexaamine, 50 mM NaCl, pH 7.0; 90% H2O 10 %D2O | 90% H2O/10% D2O | 7.0 | ambient | 283 |
NMR Spectrometer Information | |||
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Spectrometer | Manufacturer | Model | Field Strength |
1 | Bruker | DMX | 750 |
2 | Varian | INOVA | 900 |
3 | Bruker | DMX | 600 |
NMR Refinement | ||
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Method | Details | Software |
structures were subjected to 60 ps (15 fs time steps) of restrained molecular dynamics in torsion angle space, followed by 90 ps of slow cooling. Finally 30 ps (5 fs time steps) of restrained molecular dynamics in Cartesian coordinate space were performed | CNS |
NMR Ensemble Information | |
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Conformer Selection Criteria | structures with the lowest energy |
Conformers Calculated Total Number | 100 |
Conformers Submitted Total Number | 20 |
Representative Model | 1 (lowest energy) |
Computation: NMR Software | ||||
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# | Classification | Version | Software Name | Author |
1 | refinement | CNS | 1.0 | Brunger A. T. etall |
2 | refinement | X-PLOR | 2.11 | |
3 | processing | XwinNMR | 2.6 | |
4 | data analysis | Sparky | 3.111 |