Experiment: 2K4Q

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	50 mM sodium phosphate, 0.6 mM DSS, 200 mM sodium chloride, 8-10 % D2O, 0.1% % sodium azide, 1 mM [U-100% 13C; U-100% 15N] gpV protein	90% H2O/10% D2O	200	6.8	ambient	293
2	3D HNCO	50 mM sodium phosphate, 0.6 mM DSS, 200 mM sodium chloride, 8-10 % D2O, 0.1% % sodium azide, 1 mM [U-100% 13C; U-100% 15N] gpV protein	90% H2O/10% D2O	200	6.8	ambient	293
3	3D HNCACB	50 mM sodium phosphate, 0.6 mM DSS, 200 mM sodium chloride, 8-10 % D2O, 0.1% % sodium azide, 1 mM [U-100% 13C; U-100% 15N] gpV protein	90% H2O/10% D2O	200	6.8	ambient	293
4	3D 1H-15N NOESY	50 mM sodium phosphate, 0.6 mM DSS, 200 mM sodium chloride, 8-10 % D2O, 0.1% % sodium azide, 1 mM [U-100% 13C; U-100% 15N] gpV protein	90% H2O/10% D2O	200	6.8	ambient	293
5	3D CBCA(CO)NH	50 mM sodium phosphate, 0.6 mM DSS, 200 mM sodium chloride, 8-10 % D2O, 0.1% % sodium azide, 1 mM [U-100% 13C; U-100% 15N] gpV protein	90% H2O/10% D2O	200	6.8	ambient	293
6	3D HCCH-TOCSY	50 mM sodium phosphate, 0.6 mM DSS, 200 mM sodium chloride, 8-10 % D2O, 0.1% % sodium azide, 1 mM [U-100% 13C; U-100% 15N] gpV protein	90% H2O/10% D2O	200	6.8	ambient	293
7	3D HCCH-COSY	50 mM sodium phosphate, 0.6 mM DSS, 200 mM sodium chloride, 8-10 % D2O, 0.1% % sodium azide, 1 mM [U-100% 13C; U-100% 15N] gpV protein	90% H2O/10% D2O	200	6.8	ambient	293
8	3D 1H-13C NOESY	1 mM [U-100% 13C; U-100% 15N] gpV protein, 90-99 % D2O, 0.6 mM DSS, 50 mM sodium phosphate, 200 mM sodium chloride, 0.1 % sodium azide	90% D2O, 10% H2O	200	6.8	ambient	293
9	3D C(CO)NH	50 mM sodium phosphate, 0.6 mM DSS, 200 mM sodium chloride, 8-10 % D2O, 0.1% % sodium azide, 1 mM [U-100% 13C; U-100% 15N] gpV protein	90% H2O/10% D2O	200	6.8	ambient	293
10	3D H(CCO)NH	50 mM sodium phosphate, 0.6 mM DSS, 200 mM sodium chloride, 8-10 % D2O, 0.1% % sodium azide, 1 mM [U-100% 13C; U-100% 15N] gpV protein	90% H2O/10% D2O	200	6.8	ambient	293

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	500
2	Varian	INOVA	800

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	structure solution	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
2	chemical shift assignment	NMRView	5.2.2	Johnson, One Moon Scientific
3	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
4	refinement	CYANA	2.1	Guntert, Mumenthaler and Wuthrich

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.