Experiment: 1YKA

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D NOESY	0.8mM Grx4 U,15N,15N-13C; 5mM phopsphate, 125mM KCl	90% H2O/10% D2O	125mM KCl	6.5	ambient	301
2	3D_15N-separated_NOESY	0.8mM Grx4 U,15N,15N-13C; 5mM phopsphate, 125mM KCl	90% H2O/10% D2O	125mM KCl	6.5	ambient	301
3	2D TOCSY	0.8mM Grx4 U,15N,15N-13C; 5mM phopsphate, 125mM KCl	90% H2O/10% D2O	125mM KCl	6.5	ambient	301
4	HNCA	0.8mM Grx4 U,15N,15N-13C; 5mM phopsphate, 125mM KCl	90% H2O/10% D2O	125mM KCl	6.5	ambient	301
5	DQF-COSY	0.8mM Grx4 U,15N,15N-13C; 5mM phopsphate, 125mM KCl	90% H2O/10% D2O	125mM KCl	6.5	ambient	301

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DMX	600
2	Varian	INOVA	800

NMR Refinement
Method	Details	Software
molecular dynamics	The structures are based on 2703 NOE-DERIVED distance constraints, 77 J coupling derived dihedral angle restraints, 164 backbone torsion angle restraints derived from chemical shifts	PROSA

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Additional NMR Experimental Information
Details	The structure was determined using triple-resonance NMR spectroscopy

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	PROSA	3.6	Guntert
2	data analysis	XEASY	1.4	Bartels
3	structure solution	ARIA	1.2	Nilges
4	structure solution	CNS	1.1	Brunger
5	refinement	CNS	1.1	Brunger

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM133198.