Experiment: 2H0P

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_15N-separated_NOESY	0.6 mM U-15N Dengue4 Domain 3; 50 mM TrisHCl; 50 mM NaCl; 90% H2O, 10% D2O	90% H2O/10% D2O	50 mM NaCl; 50 mM TrisHCl	7.5	ambient	298
2	3D_15N-seperated_TOCSY	0.6 mM U-15N Dengue4 Domain 3; 50 mM TrisHCl; 50 mM NaCl; 90% H2O, 10% D2O	90% H2O/10% D2O	50 mM NaCl; 50 mM TrisHCl	7.5	ambient	298
3	HNCACB	0.6 mM U-15N,13C Dengue4 Domain 3; 50 mM TrisHCl; 50 mM NaCl; 90% H2O 10% D2O	90% H2O/10% D2O	50 mM NaCl; 50 mM TrisHCl	7.5	ambient	298
4	2D NOESY	0.6 mM U-15N,13C Dengue4 Domain 3; 50 mM TrisHCl; 50 mM NaCl; 99.99% D2O	99.99% D2O

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	800
2	Varian	INOVA	750
3	Varian	UNITYPLUS	600

NMR Refinement
Method	Details	Software
simulated annealing and restrainted molecular dynamics	Total restraints 2077, 1419 are NOE derived, 160 are TALOS derived, 51 are HNHA-derived, 46 are H-bond derived, and 395 are omega/chiral restraints	VNMR

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations
Conformers Calculated Total Number	50
Conformers Submitted Total Number	15
Representative Model	1 (fewest violations)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	VNMR	version 6.1b	Varian, Inc.
2	refinement	Amber	6	David Case et al.
3	processing	Felix	2000	MSI Inc.

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.