2AJJ

NMR structure of the in-plane membrane anchor domain [1-28] of the monotopic Non Structural Protein 5A (NS5A) of Bovine Viral Diarrhea Virus (BVDV)

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D TOCSY	2 mM BVDV NS5A[1-28], 50% 2,2,2-TriFluoroEthanol-d2 , 50% H2O	50% TFE-d2, 50% H2O	null	4.5	ambient	303
2	2D NOESY	2 mM BVDV NS5A[1-28], 50% 2,2,2-TriFluoroEthanol-d2 , 50% H2O	50% TFE-d2, 50% H2O	null	4.5	ambient	303
3	1H 13C HSQC	2 mM BVDV NS5A[1-28], 50% 2,2,2-TriFluoroEthanol-d2 , 50% H2O	50% TFE-d2, 50% H2O	null	4.5	ambient	303
4	2D TOCSY	2 mM BVDV NS5A[1-28], 50% 2,2,2-TriFluoroEthanol-d2 , 50% H2O	50% TFE-d2, 50% H2O	null	4.5	ambient	313
5	2D NOESY	2 mM BVDV NS5A[1-28], 50% 2,2,2-TriFluoroEthanol-d2 , 50% H2O	50% TFE-d2, 50% H2O	null	4.5	ambient	313
6	1H 13C HSQC	2 mM BVDV NS5A[1-28], 50% 2,2,2-TriFluoroEthanol-d2 , 50% H2O	50% TFE-d2, 50% H2O	null	4.5	ambient	313
7	DQF-COSY	2 mM BVDV NS5A[1-28], 50% 2,2,2-TriFluoroEthanol-d2 , 50% H2O	50% TFE-d2, 50% H2O	null	4.5	ambient	303

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	UNITYPLUS	500

NMR Refinement
Method	Details	Software
distance geometry, simulated annealing and energy minimization		XPLOR-NIH

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations
Conformers Calculated Total Number	50
Conformers Submitted Total Number	31
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	XPLOR-NIH	2.0.6	Brunger A.T.
2	processing	VNMR	6.1	VARIAN
3	data analysis	Sparky	3.110	Goddard T.D. and Kneller D.G.
4	data analysis	PROCHECK-NMR	3.5.4	Laskowski, R.A and MacArthur M.
5	refinement	XPLOR-NIH	2.0.6	Brunger A.T.

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), 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.