2I7Z
GAAA tetraloop receptor complex with associated manganese ions.
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 uM manganese, 12 mM MgCl2 50 mM NaCl; 100% D2O | 100% D2O | 7.0 | ambient | 303 | ||
2 | 2D TOCSY | 1 mM GAAA tetraloop receptor RNA, 10 uM manganese, 12 mM MgCl2 50 mM NaCl; 100% D2O | 100% D2O | 7.0 | ambient | 303 | ||
3 | 2D NOESY | 1 mM GAAA tetraloop receptor RNA, 500 uM manganese, 12 mM MgCl2 50 mM NaCl; 100% D2O | 100% D2O | 7.0 | ambient | 303 | ||
4 | 2D TOCSY | 1 mM GAAA tetraloop receptor RNA, 500 uM manganese, 12 mM MgCl2 50 mM NaCl; 100% D2O | 100% D2O | 7.0 | ambient | 303 | ||
5 | H 1D | 1 mM GAAA tetraloop receptor RNA, 500 uM manganese, 12 mM MgCl2 50 mM NaCl | 90% H2O/10% D2O | 7.0 | ambient | 283 | ||
6 | 2D NOESY | 1 mM GAAA tetraloop receptor RNA, 500 uM manganese, 12 mM MgCl2 50 mM NaCl | 90% H2O/10% D2O | 7.0 | ambient | 283 |
NMR Spectrometer Information | |||
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Spectrometer | Manufacturer | Model | Field Strength |
1 | Bruker | DMX | 600 |
2 | Bruker | DMX | 750 |
NMR Refinement | ||
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Method | Details | Software |
Structures were refined by cooling from 3000 K to 100 K in 58 cycles of restrained Cartesian coordinate space corresponding to a total of 28 ps. The force constant for RDCs was increased from 0.001 to 0.2 kcal mol-1 Hz-2. Five hundred steps of energy minimization using the Powell algorithm followed simulated annealing. | 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. etal |
2 | refinement | X-PLOR | 2.11 | |
3 | processing | XWINNMR | 2.6 | |
4 | data analysis | SPARKY | 3.111 |