Experiment: 2KJF

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1 mM [U-99% 13C; U-99% 15N] Carnocyclin A, 20 mM sodium phosphate, 1 mM EDTA, 1 mM sodium azide, 0.1 mM DSS	90% H2O/10% D2O		5.9	ambient	300
2	3D HNCO	1 mM [U-99% 13C; U-99% 15N] Carnocyclin A, 20 mM sodium phosphate, 1 mM EDTA, 1 mM sodium azide, 0.1 mM DSS	90% H2O/10% D2O		5.9	ambient	300
3	3D HNCACB	1 mM [U-99% 13C; U-99% 15N] Carnocyclin A, 20 mM sodium phosphate, 1 mM EDTA, 1 mM sodium azide, 0.1 mM DSS	90% H2O/10% D2O		5.9	ambient	300
4	3D CBCA(CO)NH	1 mM [U-99% 13C; U-99% 15N] Carnocyclin A, 20 mM sodium phosphate, 1 mM EDTA, 1 mM sodium azide, 0.1 mM DSS	90% H2O/10% D2O		5.9	ambient	300
5	3D 1H-15N NOESY	1 mM [U-99% 13C; U-99% 15N] Carnocyclin A, 20 mM sodium phosphate, 1 mM EDTA, 1 mM sodium azide, 0.1 mM DSS	90% H2O/10% D2O		5.9	ambient	300
6	3D 1H-15N TOCSY	1 mM [U-99% 13C; U-99% 15N] Carnocyclin A, 20 mM sodium phosphate, 1 mM EDTA, 1 mM sodium azide, 0.1 mM DSS	90% H2O/10% D2O		5.9	ambient	300
7	3D HNHA	1 mM [U-99% 13C; U-99% 15N] Carnocyclin A, 20 mM sodium phosphate, 1 mM EDTA, 1 mM sodium azide, 0.1 mM DSS	90% H2O/10% D2O		5.9	ambient	300
8	2D 1H-1H TOCSY	1 mM [U-99% 13C; U-99% 15N] Carnocyclin A, 20 mM sodium phosphate, 1 mM EDTA, 1 mM sodium azide, 0.1 mM DSS	100% D2O		5.9	ambient	300
9	2D 1H-1H COSY	1 mM [U-99% 13C; U-99% 15N] Carnocyclin A, 20 mM sodium phosphate, 1 mM EDTA, 1 mM sodium azide, 0.1 mM DSS	100% D2O		5.9	ambient	300
10	2D 1H-1H NOESY	1 mM [U-99% 13C; U-99% 15N] Carnocyclin A, 20 mM sodium phosphate, 1 mM EDTA, 1 mM sodium azide, 0.1 mM DSS	100% D2O		5.9	ambient	300
11	2D 1H-13C HSQC	1 mM [U-99% 13C; U-99% 15N] Carnocyclin A, 20 mM sodium phosphate, 1 mM EDTA, 1 mM sodium azide, 0.1 mM DSS	100% D2O		5.9	ambient	300
12	3D HCCH-TOCSY	1 mM [U-99% 13C; U-99% 15N] Carnocyclin A, 20 mM sodium phosphate, 1 mM EDTA, 1 mM sodium azide, 0.1 mM DSS	100% D2O		5.9	ambient	300
13	3D 1H-13C NOESY	1 mM [U-99% 13C; U-99% 15N] Carnocyclin A, 20 mM sodium phosphate, 1 mM EDTA, 1 mM sodium azide, 0.1 mM DSS	100% D2O		5.9	ambient	300

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	600

NMR Refinement
Method	Details	Software
torsion angle dynamics		CYANA

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)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CYANA	2.1	Guntert, P. et al.
2	structure solution	CYANA	2.1	Guntert, P. 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.