1RFR
NMR structure of the 30mer stemloop-D of coxsackieviral RNA
SOLUTION NMR
NMR Experiment | ||||||||
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Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
1 | see below | 0.9mM SLD-RNA U-15N,13C; 10mM KH2PO4/K2HPO4, 40mM KCl, 0.2mM EDTA | 95% H2O, 5% v/v D2O or 99.99% v/v D2O | 10mM KH2PO4/K2HPO4, 40mM KCl, 0.2mM EDTA | 6.2 | ambient | 298 |
NMR Spectrometer Information | |||
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Spectrometer | Manufacturer | Model | Field Strength |
1 | Varian | INOVA | 600 |
2 | Varian | INOVA | 750 |
NMR Refinement | ||
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Method | Details | Software |
distance geometry/simulated annealing, energy minimisation | 1001 experimental distances derived from NOE cross peaks, 280 torsion angle constraints describing 258 torsion angles, 52 hydrogen bond constraints | VNMR |
NMR Ensemble Information | |
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Conformer Selection Criteria | structures with the lowest energy,target function |
Conformers Calculated Total Number | 100 |
Conformers Submitted Total Number | 20 |
Representative Model | 1 (closest to the average) |
Additional NMR Experimental Information | |
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Details | the structure was determined using heteronuclear 2D and 3D NMR experiments, e.g. 3D HCCH-COSY, RELAY-COSY, TOCSY, H6/H5(C4N)H, C6/C5(C4N)H, H(CCN)H-TOCSY, HCCH-TOCSY, 2D H(N)CO, 2D CPMG-HSQC-NOESY, 2D NOESY, 3D 1H,1H,15N-NOESY-HSQC, 3D 1H,1H,13C-NOESY-HSQC, CLEAN-TOCSY, 31P-SPINECHO-DIFFERENCE-CT-HMQC, HNN-COSY, 2D 1H,13C-HSQC, 2D 1H,15N-HSQC, HCN, H5(C5C4N)H, H8(C8C2)H2, 3D 13C-F1-FILTERED,13C-F3-EDITED-NOESY-HSQC |
Computation: NMR Software | ||||
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# | Classification | Version | Software Name | Author |
1 | collection | VNMR | 6.1, rev. c | Varian Inc. |
2 | processing | VNMR | 6.1, rev. c | Varian Inc. |
3 | data analysis | XEASY | 1.3.9 | Bartels |
4 | structure solution | FOUND | implemented in CYANA-1.0.6 | Guntert |
5 | structure solution | CYANA | 1.0.6 | Herrmann |
6 | refinement | OPAL | 2.6 | Luginbuhl |