2AAP | pdb_00002aap

Solution structure of jingzhaotoxin-vii


SOLUTION NMR
NMR Experiment
ExperimentTypeSample ContentsSolventIonic StrengthpHPressureTemperature (K)Spectrometer
12D NOESY6mM Jingzhaotoxin-vii; 20mM DEUTERIUM ACETIC ACID NA; 90% H2O, 10% D2O90% H2O/10% D2O204.01 atm298
22D TOCSY6mM Jingzhaotoxin-vii; 20mM DEUTERIUM ACETIC ACID NA; 90% H2O, 10% D2O90% H2O/10% D2O204.01 atm298
3DQF-COSY6mM Jingzhaotoxin-vii; 20mM DEUTERIUM ACETIC ACID NA; 90% H2O, 10% D2O90% H2O/10% D2O204.01 atm298
NMR Spectrometer Information
SpectrometerManufacturerModelField Strength
1BrukerDRX500
NMR Refinement
MethodDetailsSoftware
distance geometry, simulated annealing, molecular dynamics, matrix relaxation, torsion angle dynamicsTHE STRUCTURES ARE BASED ON 405 NOE-DERIVED DISTANCE CONSTRAINTS, 6 DIHEDRAL ANGLE RESTRAINTS, 9 FAKE DISTANCE RESTRAINTS FROM DISULFIDE BONDS and 22 H-bond RESTRAINTSFelix
NMR Ensemble Information
Conformer Selection Criteriastructures with the lowest energy
Conformers Calculated Total Number100
Conformers Submitted Total Number20
Representative Model1 (closest to the average)
Additional NMR Experimental Information
DetailsThis structure was determined using standard 2D homonuclear techniques.
Computation: NMR Software
#ClassificationVersionSoftware NameAuthor
1data analysisFelix98.0
2structure solutionX-PLORNIH2.9.6Brunger
3refinementX-PLORNIH2.9.6