Experiment: 1ZKH

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_15N-separated_NOESY	2mM protein, U-15N, U-13C; 300 mM NaCl, 1mM benzamidine, 10mM DTT, 0.01% NaN3, 10mM Sodium Acetate, 0.01mM ZnSO4, 90%H2O, 10%D2O	90% H2O/10% D2O	300 mM NaCl	5.0	ambient	298
2	3D_13C-separated_NOESY	2mM protein, U-15N, U-13C; 300 mM NaCl, 1mM benzamidine, 10mM DTT, 0.01% NaN3, 10mM Sodium Acetate, 0.01mM ZnSO4, 90%H2O, 10%D2O	90% H2O/10% D2O	300 mM NaCl	5.0	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	500
2	Bruker	AVANCE	600

NMR Refinement
Method	Details	Software
100 structures were calculated by CYANA 2.0 using 2667 NOE-derived distance constraints, 121 dihedral angle constraints, and 50 distance constraints from hydrogen bonds. The 20 structures with lowest target functions were subjected to refinement with CNS 1.1.		XwinNMR

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	11 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	XwinNMR	3.6	Bruker Biospin, Inc.
2	processing	NMRPipe	2.1	Delaglio, F.
3	structure solution	CYANA	2.0	Guentert, P. et al.
4	refinement	CNS	1.1	Brunger, A. et al.

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.