1C0O

SOLUTION STRUCTURE OF THE P5 HAIRPIN FROM A GROUP I INTRON COMPLEXED WITH COBALT (III) HEXAMMINE, NMR, 19 CONVERGED STRUCTURES


SOLUTION NMR
NMR Experiment
ExperimentTypeSample ContentsSolventIonic StrengthpHPressureTemperature (K)Spectrometer
1DQF-COSYPHOSPHATE BUFFER, EDTA100 mM NACL6.41 atm298
2D2O NOESYPHOSPHATE BUFFER, EDTA100 mM NACL6.41 atm298
3H2O NOESYPHOSPHATE BUFFER, EDTA100 mM NACL6.41 atm298
4TOCSYPHOSPHATE BUFFER, EDTA100 mM NACL6.41 atm298
513C-1H HMQCPHOSPHATE BUFFER, EDTA100 mM NACL6.41 atm298
631P-1H HETCORPHOSPHATE BUFFER, EDTA100 mM NACL6.41 atm298
731P-1H TOCSYPHOSPHATE BUFFER, EDTA100 mM NACL6.41 atm298
831P-1H TOCSY-NOESYPHOSPHATE BUFFER, EDTA100 mM NACL6.41 atm298
NMR Spectrometer Information
SpectrometerManufacturerModelField Strength
1BrukerAMX600500
2BrukerDRX500600
NMR Refinement
MethodDetailsSoftware
RESTRAINED MOLECULAR DYNAMICSREFINEMENT DETAILS CAN BE FOUND IN THE JRNL CITATION ABOVEX-PLOR
NMR Ensemble Information
Conformer Selection CriteriaNOE ENERGY (LEAST RESTRAINT VIOLATIONS), DIHEDRAL ENERGY (LEAST RESTRAINT VIOLATIONS), TOTAL ENERGY
Conformers Calculated Total Number40
Conformers Submitted Total Number19
Additional NMR Experimental Information
DetailsTHE STRUCTURE WAS DETERMINED USING A NON-ISOTOPICALLY LABELLED RNA SAMPLE. ALL 13C EXPERIMENTS WERE DONE USING NATURAL ABUNDANCE. COBALT (III) HEXAMMINE WAS LOCATED USING DOCKING WITH 7 INTERMOLECULAR NOES OBSERVED IN 2D WATER NOESY EXPERIMENTS.
Computation: NMR Software
#ClassificationVersionSoftware NameAuthor
1refinementX-PLOR3.1BRUNGER
2structure solutionFELIX95
3structure solutionX-PLOR3.1