Experiment: 2RQB

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1mM [U-100% 13C; U-100% 15N] MDA5, 20mM Bis-Tris-2, 250mM sodium chloride-3, 10mM DTT-4	90% H2O/10% D2O	0.25	7	ambient	298
2	2D 1H-13C HSQC	1mM [U-100% 13C; U-100% 15N] MDA5, 20mM Bis-Tris-2, 250mM sodium chloride-3, 10mM DTT-4	90% H2O/10% D2O	0.25	7	ambient	298
3	3D CBCA(CO)NH	1mM [U-100% 13C; U-100% 15N] MDA5, 20mM Bis-Tris-2, 250mM sodium chloride-3, 10mM DTT-4	90% H2O/10% D2O	0.25	7	ambient	298
4	3D C(CO)NH	1mM [U-100% 13C; U-100% 15N] MDA5, 20mM Bis-Tris-2, 250mM sodium chloride-3, 10mM DTT-4	90% H2O/10% D2O	0.25	7	ambient	298
5	3D HNCO	1mM [U-100% 13C; U-100% 15N] MDA5, 20mM Bis-Tris-2, 250mM sodium chloride-3, 10mM DTT-4	90% H2O/10% D2O	0.25	7	ambient	298
6	3D HNCA	1mM [U-100% 13C; U-100% 15N] MDA5, 20mM Bis-Tris-2, 250mM sodium chloride-3, 10mM DTT-4	90% H2O/10% D2O	0.25	7	ambient	298
7	3D HNCACB	1mM [U-100% 13C; U-100% 15N] MDA5, 20mM Bis-Tris-2, 250mM sodium chloride-3, 10mM DTT-4	90% H2O/10% D2O	0.25	7	ambient	298
8	3D HBHA(CO)NH	1mM [U-100% 13C; U-100% 15N] MDA5, 20mM Bis-Tris-2, 250mM sodium chloride-3, 10mM DTT-4	90% H2O/10% D2O	0.25	7	ambient	298
9	3D HN(CO)CA	1mM [U-100% 13C; U-100% 15N] MDA5, 20mM Bis-Tris-2, 250mM sodium chloride-3, 10mM DTT-4	90% H2O/10% D2O	0.25	7	ambient	298
10	3D H(CCO)NH	1mM [U-100% 13C; U-100% 15N] MDA5, 20mM Bis-Tris-2, 250mM sodium chloride-3, 10mM DTT-4	90% H2O/10% D2O	0.25	7	ambient	298
11	3D HCCH-TOCSY	1mM [U-100% 13C; U-100% 15N] MDA5, 20mM Bis-Tris-2, 250mM sodium chloride-3, 10mM DTT-4	90% H2O/10% D2O	0.25	7	ambient	298
12	3D HNHA	1mM [U-100% 13C; U-100% 15N] MDA5, 20mM Bis-Tris-2, 250mM sodium chloride-3, 10mM DTT-4	90% H2O/10% D2O	0.25	7	ambient	298
13	3D 1H-15N NOESY	1mM [U-100% 13C; U-100% 15N] MDA5, 20mM Bis-Tris-2, 250mM sodium chloride-3, 10mM DTT-4	90% H2O/10% D2O	0.25	7	ambient	298
14	3D 1H-15N TOCSY	1mM [U-100% 13C; U-100% 15N] MDA5, 20mM Bis-Tris-2, 250mM sodium chloride-3, 10mM DTT-4	90% H2O/10% D2O	0.25	7	ambient	298
15	3D HN(COCA)CB	1mM [U-100% 13C; U-100% 15N] MDA5, 20mM Bis-Tris-2, 250mM sodium chloride-3, 10mM DTT-4	90% H2O/10% D2O	0.25	7	ambient	298

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

NMR Refinement
Method	Details	Software
simulated annealing		CYANA

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	20
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	CYANA		Guntert, Mumenthaler, Wuthrich
2	refinement	CYANA		Guntert, Mumenthaler, Wuthrich

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.