8C7B | pdb_00008c7b

Slow cation movements within tetramolecular G-quadruplex: vacant cation binding sites in addition to all syn G-quartet


SOLUTION NMR
NMR Experiment
ExperimentTypeSample ContentsSolventIonic StrengthpHPressureTemperature (K)Spectrometer
12D 1H-15N HSQC2 mM [U-99% 13C; U-99% 15N] DNA (5'-D(*GP*GP*GP*GP*CP*C)-3')90% H2O/10% D2O100 mM61 atm298Varian Uniform NMR System 600
21D 1H-15N HSQC2 mM [U-99% 13C; U-99% 15N] DNA (5'-D(*GP*GP*GP*GP*CP*C)-3')90% H2O/10% D2O100 mM61 atm298Varian Uniform NMR System 600
32D 1H-13C HSQC2 mM [U-99% 13C; U-99% 15N] DNA (5'-D(*GP*GP*GP*GP*CP*C)-3')90% H2O/10% D2O100 mM61 atm298Varian Uniform NMR System 600
42D NOESY2 mM [U-99% 13C; U-99% 15N] DNA (5'-D(*GP*GP*GP*GP*CP*C)-3')90% H2O/10% D2O100 mM61 atm298Varian Uniform NMR System 800
52D NOESY2 mM [U-99% 13C; U-99% 15N] DNA (5'-D(*GP*GP*GP*GP*CP*C)-3')100% D2O100 mM61 atm298Varian Uniform NMR System 800
NMR Spectrometer Information
SpectrometerManufacturerModelField Strength
1VarianUniform NMR System600
2VarianUniform NMR System800
NMR Refinement
MethodDetailsSoftware
simulated annealingAmber
NMR Ensemble Information
Conformer Selection Criteriastructures with the least restraint violations
Conformers Calculated Total Number100
Conformers Submitted Total Number13
Representative Model1 (lowest energy)
Computation: NMR Software
#ClassificationVersionSoftware NameAuthor
1collectionVNMRVarian
2chemical shift assignmentSparkyGoddard
3peak pickingSparkyGoddard
4refinementAmberCase, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, and Kollman
5structure calculationAmberCase, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, and Kollman