2JSM

MONOMERIC HUMAN TELOMERE DNA TETRAPLEX WITH 3+1 STRAND FOLD TOPOLOGY, TWO EDGEWISE LOOPS AND DOUBLE-CHAIN REVERSAL LOOP, NMR, 10 STRUCTURES, Form 1 Natural


SOLUTION NMR
NMR Experiment
ExperimentTypeSample ContentsSolventIonic StrengthpHPressureTemperature (K)Spectrometer
11H-1H NOESY0.5-5.0 MM HUMAN TELOMERE DNA, 90% H2O/10% D2O707.01 atm298
21H-1H TOCSY0.5-5.0 MM HUMAN TELOMERE DNA, 90% H2O/10% D2O707.01 atm298
31H- 31P COSY0.5-5.0 MM HUMAN TELOMERE DNA, 90% H2O/10% D2O707.01 atm298
41H-1H COSY0.5-5.0 MM HUMAN TELOMERE DNA, 90% H2O/10% D2O707.01 atm298
51H-15N JRHMQC0.5-5.0 MM HUMAN TELOMERE DNA, 90% H2O/10% D2O707.01 atm298
61H-15N HMBC0.5-5.0 MM HUMAN TELOMERE DNA, 90% H2O/10% D2O707.01 atm298
NMR Spectrometer Information
SpectrometerManufacturerModelField Strength
1VarianINOVA600
2BrukerAVANCE800
NMR Refinement
MethodDetailsSoftware
torsion angle dynamicsAFTER DEPOSITION, THE MOLECULES WERE ENERGY MINIMIZED WITH THE ENERGY FUNCTION IMPLEMENTING GEOMETRICAL VALUES IN EFFECT AT RCSB SINCE JULY 31 2007. AS A RESULT, STRUCTURE STATISTICS FOR THIS ENTRY SLIGHTLY DEVIATES FROM THE PUBLISHED ONE, AS FOLLOWS (CURRENT VS PUBLISHED): NOE VIOLATIONS (0.3+-0.48) VS (0.00+-0.00) MAXIMUM VIOLATION (0.21+-0.06) VS (0.00+-0.00) RMSD OF VIOLATIONS (0.03+-0.00) VS (0.03+-0.00) BOND LENGTHS (0.004+-0.000) VS (0.004+-0.000) BOND ANGLES (0.71+-0.01) VS (0.92+-0.01) IMPROPERS (0.38+-0.02) VS (0.36+-0.02) PAIRWISE RMSD: ALL ATOMS (0.61+-0.15) VS (0.82+-0.22) ALL ATOMS EXCEPT T6,T7,A8 (0.40+-0.11) VS (0.59+-0.15)X-PLOR
NMR Ensemble Information
Conformer Selection Criteriastructures with the lowest energy
Conformers Calculated Total Number50
Conformers Submitted Total Number10
Representative Model1 (n/a)
Computation: NMR Software
#ClassificationVersionSoftware NameAuthor
1refinementX-PLOR3.851BRUNGER
2structure solutionVNMR6.0
3structure solutionFelix2000
4structure solutionX-PLOR3.851