Experiment: 2N8N

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D HNCO	0.1mM PMSF-1, 1mM EDTA-2, 50mM sodium chloride-3, 20mM MES-4	90% H2O/10% D2O	50	6	ambient	308
2	3D HCACO	0.1mM PMSF-1, 1mM EDTA-2, 50mM sodium chloride-3, 20mM MES-4	90% H2O/10% D2O	50	6	ambient	308
3	3D HNCA	0.1mM PMSF-1, 1mM EDTA-2, 50mM sodium chloride-3, 20mM MES-4	90% H2O/10% D2O	50	6	ambient	308
4	3D HN(CO)CA	0.1mM PMSF-1, 1mM EDTA-2, 50mM sodium chloride-3, 20mM MES-4	90% H2O/10% D2O	50	6	ambient	308
5	3D HNCACB	0.1mM PMSF-1, 1mM EDTA-2, 50mM sodium chloride-3, 20mM MES-4	90% H2O/10% D2O	50	6	ambient	308
6	3D HN(COCA)CB	0.1mM PMSF-1, 1mM EDTA-2, 50mM sodium chloride-3, 20mM MES-4	90% H2O/10% D2O	50	6	ambient	308
7	3D 1H-15N NOESY	0.1mM PMSF-1, 1mM EDTA-2, 50mM sodium chloride-3, 20mM MES-4	90% H2O/10% D2O	50	6	ambient	308
8	3D 1H-13C NOESY	0.1mM PMSF-1, 1mM EDTA-2, 50mM sodium chloride-3, 20mM MES-4	90% H2O/10% D2O	50	6	ambient	308
9	3D HCCH-TOCSY	0.1mM PMSF-1, 1mM EDTA-2, 50mM sodium chloride-3, 20mM MES-4	90% H2O/10% D2O	50	6	ambient	308
10	3D 1H-15N TOCSY	0.1mM PMSF-1, 1mM EDTA-2, 50mM sodium chloride-3, 20mM MES-4	90% H2O/10% D2O	50	6	ambient	308

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	600
2	Bruker	AVANCE	900

NMR Refinement
Method	Details	Software
simulated annealing		NMRPipe

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	200
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	chemical shift assignment	NMRView		Johnson, One Moon Scientific
3	structure solution	CYANA		Guntert, Mumenthaler and Wuthrich
4	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read

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.