Experiment: 2N3F

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	500 uM [U-100% 15N] DRB4(1-153)	90% H2O/10% D2O	0.15	7.2	ambient	298
2	3D HNCO	500 uM [U-100% 13C; U-100% 15N] DRB4(1-153)	90% H2O/10% D2O	0.15	7.2	ambient	298
3	3D HN(CA)CO	500 uM [U-100% 13C; U-100% 15N] DRB4(1-153)	90% H2O/10% D2O	0.15	7.2	ambient	298
4	3D HNCA	500 uM [U-100% 13C; U-100% 15N] DRB4(1-153)	90% H2O/10% D2O	0.15	7.2	ambient	298
5	3D HN(CO)CA	500 uM [U-100% 13C; U-100% 15N] DRB4(1-153)	90% H2O/10% D2O	0.15	7.2	ambient	298
6	3D HNCACB	500 uM [U-100% 13C; U-100% 15N] DRB4(1-153)	90% H2O/10% D2O	0.15	7.2	ambient	298
7	3D HN(COCA)CB	500 uM [U-100% 13C; U-100% 15N] DRB4(1-153)	90% H2O/10% D2O	0.15	7.2	ambient	298
8	2D 1H-13C HSQC	500 uM [U-100% 13C; U-100% 15N] DRB4(1-153)	90% H2O/10% D2O	0.15	7.2	ambient	298
9	3D H(CCO)NH-TOCSY	500 uM [U-100% 13C; U-100% 15N] DRB4(1-153)	90% H2O/10% D2O	0.15	7.2	ambient	298
10	3D (H)C(CO)NH-TOCSY	500 uM [U-100% 13C; U-100% 15N] DRB4(1-153)	90% H2O/10% D2O	0.15	7.2	ambient	298
11	3D HCCH-TOCSY	500 uM [U-100% 13C; U-100% 15N] DRB4(1-153)	90% H2O/10% D2O	0.15	7.2	ambient	298
12	3D HNHA	500 uM [U-100% 13C; U-100% 15N] DRB4(1-153)	90% H2O/10% D2O	0.15	7.2	ambient	298
13	2D 1H-13C HSQC	500 uM [U-10% 13C] DRB4(1-153)	90% H2O/10% D2O	0.15	7.2	ambient	298
14	2D 1H-13C HSQC	250 uM [U-100% 15N] DRB4(1-153)	90% H2O/10% D2O	0.15	7.2	ambient	298
15	3D 1H-13C NOESY	500 uM [U-100% 15N] DRB4(1-153), 500 uM U-13C,1H MeOnly Ile, Leu, Val (rest 12C,1H); U-15N DRB4(1-153)	100% D2O	0.15	7.2	ambient	298
16	2D 1H-15N HSQC	500 uM [U-100% 15N] DRB4(1-153), 500 uM U-13C,1H MeOnly Ile, Leu, Val (rest 12C,1H); U-15N DRB4(1-153)	100% D2O	0.15	7.2	ambient	298
17	2D 1H-1H NOESY	500 uM [U-100% 15N] DRB4(1-153), 500 uM U-13C,1H MeOnly Ile, Leu, Val (rest 12C,1H); U-15N DRB4(1-153)	100% D2O	0.15	7.2	ambient	298
18	2D 1H-15N HSQC	250 uM [U-100% 15N] DRB4(1-153)	90% H2O/10% D2O	0.15	7.2	ambient	298
19	2D 1H-15N HSQC	500 uM [U-100% 13C; U-100% 15N] DRB4(1-153), filamentous virus, 18mg/mL	90% H2O/10% D2O	0.15	7.2	ambient	298
20	3D 1H-15N NOESY	500 uM [U-100% 15N] DRB4(1-153)	90% H2O/10% D2O	0.15	7.2	ambient	298
21	3D 1H-13C NOESY	500 uM [U-100% 13C; U-100% 15N] DRB4(1-153)	90% H2O/10% D2O	0.15	7.2	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	Avance	600

NMR Refinement
Method	Details	Software
simulated annealing		TOPSPIN

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	TOPSPIN	2.1.6	Bruker Biospin
2	processing	TOPSPIN	2.1.6	Bruker Biospin
3	chemical shift assignment	CARA	1.8.4	Keller and Wuthrich
4	data analysis	CARA	1.8.4	Keller and Wuthrich
5	peak picking	CARA	1.8.4	Keller and Wuthrich
6	data analysis	SPARKY		Goddard
7	structure solution	SPARKY		Goddard
8	data analysis	SPARKY		Schwieters, Kuszewski, Tjandra and Clore
9	structure solution	SPARKY		Schwieters, Kuszewski, Tjandra and Clore
10	data analysis	SPARKY		Goddard
11	structure solution	SPARKY		Goddard
12	data analysis	SPARKY		Schwieters, Kuszewski, Tjandra and Clore
13	structure solution	SPARKY		Schwieters, Kuszewski, Tjandra and Clore
14	structure validation	ProcheckNMR	3.5.4	Laskowski and MacArthur
15	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.

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2N3F

Solution structure of both dsRBDs of DRB4 along with linker (viz. DRB4(1-153))