ISDA: 1ZJQ

SOLUTION NMR

NMR Experiment

Experiment	Type	Sample Contents	Ionic Strength	Solvent	pH	Pressure	Temprature (K)
1	2D NOESY	6mM/L JZTX-VII, 20mM phosphate buffer, DEUTERIUM ACETIC ACID	20	90% H2O/10% D2O	4.0	1	298
2	2D TOCSY	6mM/L JZTX-VII, 20mM phosphate buffer, DEUTERIUM ACETIC ACID	20	90% H2O/10% D2O	4.0	1	298
3	DQF-COSY	6mM/L JZTX-VII, 20mM phosphate buffer, DEUTERIUM ACETIC ACID	20	90% H2O/10% D2O	4.0	1	298

NMR Spectrometer Information

Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	500

NMR Refinement

Method	Details	Software
distance geometry, simulated annealing, molecular dynamics, matrix relaxation, torsion angle dynamics	The structures are based on 405 NOE-derived distance constraints, 6 dihedral angle restraints, 9 fake distance restraints from disulfide bonds	1

NMR Ensemble Information

Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	50
Conformers Submitted Total Number	20
Representative Model	11 (lowest energy)

Computation: NMR Software

#	Classification	Version	Software Name	Author
1	processing	98.0	Felix	?
2	refinement	NIH2.9.6	X-PLOR	Brunger