Experiment: 2K4K

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1 mM [U-100% 13C; U-100% 15N] GSP13, 20 mM potassium phosphate, 20 mM sodium chloride, 1 mM EDTA	90% H2O/10% D2O	0.07	7.0	ambient	298
2	3D CBCA(CO)NH	1 mM [U-100% 13C; U-100% 15N] GSP13, 20 mM potassium phosphate, 20 mM sodium chloride, 1 mM EDTA	90% H2O/10% D2O	0.07	7.0	ambient	298
3	3D HNCO	1 mM [U-100% 13C; U-100% 15N] GSP13, 20 mM potassium phosphate, 20 mM sodium chloride, 1 mM EDTA	90% H2O/10% D2O	0.07	7.0	ambient	298
4	3D HNCACB	1 mM [U-100% 13C; U-100% 15N] GSP13, 20 mM potassium phosphate, 20 mM sodium chloride, 1 mM EDTA	90% H2O/10% D2O	0.07	7.0	ambient	298
5	3D HBHA(CO)NH	1 mM [U-100% 13C; U-100% 15N] GSP13, 20 mM potassium phosphate, 20 mM sodium chloride, 1 mM EDTA	90% H2O/10% D2O	0.07	7.0	ambient	298
6	3D HCCH-TOCSY	1 mM [U-100% 13C; U-100% 15N] GSP13, 20 mM potassium phosphate, 20 mM sodium chloride, 1 mM EDTA	90% H2O/10% D2O	0.07	7.0	ambient	298
7	3D HCCH-COSY	1 mM [U-100% 13C; U-100% 15N] GSP13, 20 mM potassium phosphate, 20 mM sodium chloride, 1 mM EDTA	90% H2O/10% D2O	0.07	7.0	ambient	298
8	3D 1H-13C NOESY	1 mM [U-100% 13C; U-100% 15N] GSP13, 20 mM potassium phosphate, 20 mM sodium chloride, 1 mM EDTA	90% H2O/10% D2O	0.07	7.0	ambient	298
9	2D 1H-15N HSQC	1 mM [U-100% 15N] GSP13	90% H2O/10% D2O	0.07	7.0	ambient	298
10	2D 1H-13C HSQC	1 mM [U-100% 13C; U-100% 15N] GSP13, 20 mM potassium phosphate, 20 mM sodium chloride, 1 mM EDTA	90% H2O/10% D2O	0.07	7.0	ambient	298

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

NMR Refinement
Method	Details	Software
simulated annealing		NMRPipe

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	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
2	data analysis	NMRView		Johnson, One Moon Scientific
3	data analysis	NMRDraw		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax

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.