Experiment: 2KWP

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.4mM [U-98% 13C; U-98% 15N] protein-1, 10mM potassium phosphate-2, 50mM sodium chloride-3, 0.05mM EDTA-4	90% H2O/10% D2O	50	6.5	ambient	298
2	3D HNCACB	0.4mM [U-98% 13C; U-98% 15N] protein-1, 10mM potassium phosphate-2, 50mM sodium chloride-3, 0.05mM EDTA-4	90% H2O/10% D2O	50	6.5	ambient	298
3	3D CBCA(CO)NH	0.4mM [U-98% 13C; U-98% 15N] protein-1, 10mM potassium phosphate-2, 50mM sodium chloride-3, 0.05mM EDTA-4	90% H2O/10% D2O	50	6.5	ambient	298
4	3D HNCO	0.4mM [U-98% 13C; U-98% 15N] protein-1, 10mM potassium phosphate-2, 50mM sodium chloride-3, 0.05mM EDTA-4	90% H2O/10% D2O	50	6.5	ambient	298
5	3D 1H-15N NOESY	0.4mM [U-98% 13C; U-98% 15N] protein-1, 10mM potassium phosphate-2, 50mM sodium chloride-3, 0.05mM EDTA-4	90% H2O/10% D2O	50	6.5	ambient	298
6	2D 1H-13C HSQC	0.4mM [U-98% 13C; U-98% 15N] protein-5, 10mM potassium phosphate-6, 50mM sodium chloride-7, 0.05mM EDTA-8	100% D2O	50	6.5	ambient	298
7	3D 1H-13C NOESY	0.4mM [U-98% 13C; U-98% 15N] protein-5, 10mM potassium phosphate-6, 50mM sodium chloride-7, 0.05mM EDTA-8	100% D2O	50	6.5	ambient	298
8	3D HCCH-TOCSY	0.4mM [U-98% 13C; U-98% 15N] protein-5, 10mM potassium phosphate-6, 50mM sodium chloride-7, 0.05mM EDTA-8	100% D2O	50	6.5	ambient	298
9	3D CCH-TOCSY	0.4mM [U-98% 13C; U-98% 15N] protein-5, 10mM potassium phosphate-6, 50mM sodium chloride-7, 0.05mM EDTA-8	100% D2O	50	6.5	ambient	298
10	3D CCH-NOESY	0.4mM [U-98% 13C; U-98% 15N] protein-5, 10mM potassium phosphate-6, 50mM sodium chloride-7, 0.05mM EDTA-8	100% D2O	50	6.5	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	800

NMR Refinement
Method	Details	Software
simulated annealing		X-PLOR NIH

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	80
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
2	data analysis	NMRView		Johnson, One Moon Scientific
3	collection	XwinNMR		Bruker Biospin
4	refinement	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore

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.