2I7Z

GAAA tetraloop receptor complex with associated manganese ions.


SOLUTION NMR
NMR Experiment
ExperimentTypeSample ContentsSolventIonic StrengthpHPressureTemperature (K)Spectrometer
12D NOESY1 mM GAAA tetraloop receptor RNA, 10 uM manganese, 12 mM MgCl2 50 mM NaCl; 100% D2O100% D2O7.0ambient303
22D TOCSY1 mM GAAA tetraloop receptor RNA, 10 uM manganese, 12 mM MgCl2 50 mM NaCl; 100% D2O100% D2O7.0ambient303
32D NOESY1 mM GAAA tetraloop receptor RNA, 500 uM manganese, 12 mM MgCl2 50 mM NaCl; 100% D2O100% D2O7.0ambient303
42D TOCSY1 mM GAAA tetraloop receptor RNA, 500 uM manganese, 12 mM MgCl2 50 mM NaCl; 100% D2O100% D2O7.0ambient303
5H 1D1 mM GAAA tetraloop receptor RNA, 500 uM manganese, 12 mM MgCl2 50 mM NaCl90% H2O/10% D2O7.0ambient283
62D NOESY1 mM GAAA tetraloop receptor RNA, 500 uM manganese, 12 mM MgCl2 50 mM NaCl90% H2O/10% D2O7.0ambient283
NMR Spectrometer Information
SpectrometerManufacturerModelField Strength
1BrukerDMX600
2BrukerDMX750
NMR Refinement
MethodDetailsSoftware
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
Conformer Selection Criteriastructures with the lowest energy
Conformers Calculated Total Number100
Conformers Submitted Total Number20
Representative Model1 (lowest energy)
Computation: NMR Software
#ClassificationVersionSoftware NameAuthor
1refinementCNS1.0Brunger A. T. etal
2refinementX-PLOR2.11
3processingXWINNMR2.6
4data analysisSPARKY3.111