1ZJQ | pdb_00001zjq

Solution structure of Jingzhaotoxin-VII


SOLUTION NMR
NMR Experiment
ExperimentTypeSample ContentsSolventIonic StrengthpHPressureTemperature (K)Spectrometer
12D NOESY6mM/L JZTX-VII, 20mM phosphate buffer, DEUTERIUM ACETIC ACID90% H2O/10% D2O204.01 atm298
22D TOCSY6mM/L JZTX-VII, 20mM phosphate buffer, DEUTERIUM ACETIC ACID90% H2O/10% D2O204.01 atm298
3DQF-COSY6mM/L JZTX-VII, 20mM phosphate buffer, DEUTERIUM ACETIC ACID90% 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 bondsFelix
NMR Ensemble Information
Conformer Selection Criteriastructures with the lowest energy
Conformers Calculated Total Number50
Conformers Submitted Total Number20
Representative Model11 (lowest energy)
Additional NMR Experimental Information
DetailsThis structure was determined using standard 2D homonuclear techniques.
Computation: NMR Software
#ClassificationVersionSoftware NameAuthor
1processingFelix98.0
2refinementX-PLORNIH2.9.6Brunger