Experiment: 2M6X

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D HNCA	0.8 mM [U-100% 13C; U-100% 15N; U-80% 2H] HCV p7 (monomer)-1, 200 mM DPC-2, 25 mM MES-3	95% H2O/5% D2O	50	6.5	ambient	303
2	3D HN(CO)CA	0.8 mM [U-100% 13C; U-100% 15N; U-80% 2H] HCV p7 (monomer)-1, 200 mM DPC-2, 25 mM MES-3	95% H2O/5% D2O	50	6.5	ambient	303
3	3D HN(CA)CO	0.8 mM [U-100% 13C; U-100% 15N; U-80% 2H] HCV p7 (monomer)-1, 200 mM DPC-2, 25 mM MES-3	95% H2O/5% D2O	50	6.5	ambient	303
4	3D HNCO	0.8 mM [U-100% 13C; U-100% 15N; U-80% 2H] HCV p7 (monomer)-1, 200 mM DPC-2, 25 mM MES-3	95% H2O/5% D2O	50	6.5	ambient	303
5	3D HNCACB	0.8 mM [U-100% 13C; U-100% 15N; U-80% 2H] HCV p7 (monomer)-1, 200 mM DPC-2, 25 mM MES-3	95% H2O/5% D2O	50	6.5	ambient	303
6	3D HN(COCA)CB	0.8 mM [U-100% 13C; U-100% 15N; U-80% 2H] HCV p7 (monomer)-1, 200 mM DPC-2, 25 mM MES-3	95% H2O/5% D2O	50	6.5	ambient	303
7	3D 1H-15N NOESY	0.8 mM [U-100% 13C; U-100% 15N] HCV p7 (monomer)-4, 200 mM [U-2H] DPC-5, 25 mM MES-6	95% H2O/5% D2O	50	6.5	ambient	303
8	3D 1H-13C NOESY (MET)	0.8 mM [U-100% 13C; U-100% 15N] HCV p7 (monomer)-4, 200 mM [U-2H] DPC-5, 25 mM MES-6	95% H2O/5% D2O	50	6.5	ambient	303
9	3D 1H-13C NOESY (Diag Suppress)	0.8 mM [U-100% 13C; U-100% 15N] HCV p7 (monomer)-4, 200 mM [U-2H] DPC-5, 25 mM MES-6	95% H2O/5% D2O	50	6.5	ambient	303
10	3D 1H-15N NOESY (mixed NOE)	0.4 mM [U-15N; U-2H] HCV p7 (monomer)-10, 0.4 mM [U-13C] HCV p7 (monomer)-11, 200 mM [U-2H] DPC-12, 25 mM MES-13	95% H2O/5% D2O	50	6.5	ambient	303
11	2D 1H-15N HSQC (28m CT)	0.8 mM [U-15% 13C] HCV p7 (monomer)-7, 200 mM [U-2H] DPC-8, 25 mM MES-9	95% H2O/5% D2O	50	6.5	ambient	303
12	J-scaled 15N TROSY	0.2 mM [U-100% 13C; U-100% 15N; U-80% 2H] HCV p7 (monomer)-14, 100 mM DPC-15, 25 mM MES-16, 4.5 % polyacrylamide gel-17	95% H2O/5% D2O	50	6.5	ambient	303

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

NMR Refinement
Method	Details	Software
simulated annealing, molecular dynamics		NMRPipe

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations
Conformers Calculated Total Number	60
Conformers Submitted Total Number	15
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	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
3	data analysis	XEASY		Bartels et al.
4	noe assignment	XEASY		Bartels et al.
5	chemical shift calculation	TALOS		Cornilescu, Delaglio and Bax
6	structure solution	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
7	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.