Experiment: 2NB8

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	10 % [U-2H] D2O-1, 0.7 mM [U-13C; U-15N] entity-2, 9.5 % DHPC-DLPC-3, 20 mM sodium phosphate-4, 50 mM sodium chloride-5	90% H2O/10% D2O	70	5.5	ambient	313
2	3D HNCACB	10 % [U-2H] D2O-1, 0.7 mM [U-13C; U-15N] entity-2, 9.5 % DHPC-DLPC-3, 20 mM sodium phosphate-4, 50 mM sodium chloride-5	90% H2O/10% D2O	70	5.5	ambient	313
3	3D HNCA	10 % [U-2H] D2O-1, 0.7 mM [U-13C; U-15N] entity-2, 9.5 % DHPC-DLPC-3, 20 mM sodium phosphate-4, 50 mM sodium chloride-5	90% H2O/10% D2O	70	5.5	ambient	313
4	3D HN(CO)CA	10 % [U-2H] D2O-1, 0.7 mM [U-13C; U-15N] entity-2, 9.5 % DHPC-DLPC-3, 20 mM sodium phosphate-4, 50 mM sodium chloride-5	90% H2O/10% D2O	70	5.5	ambient	313
5	3D HNCO	10 % [U-2H] D2O-1, 0.7 mM [U-13C; U-15N] entity-2, 9.5 % DHPC-DLPC-3, 20 mM sodium phosphate-4, 50 mM sodium chloride-5	90% H2O/10% D2O	70	5.5	ambient	313
6	3D HN(CA)CO	10 % [U-2H] D2O-1, 0.7 mM [U-13C; U-15N] entity-2, 9.5 % DHPC-DLPC-3, 20 mM sodium phosphate-4, 50 mM sodium chloride-5	90% H2O/10% D2O	70	5.5	ambient	313
7	3D 1H-15N NOESY	10 % [U-2H] D2O-1, 0.7 mM [U-13C; U-15N] entity-2, 9.5 % DHPC-DLPC-3, 20 mM sodium phosphate-4, 50 mM sodium chloride-5	90% H2O/10% D2O	70	5.5	ambient	313
8	3D H(CCO)NH	10 % [U-2H] D2O-1, 0.7 mM [U-13C; U-15N] entity-2, 9.5 % DHPC-DLPC-3, 20 mM sodium phosphate-4, 50 mM sodium chloride-5	90% H2O/10% D2O	70	5.5	ambient	313
9	3D 1H-13C NOESY	10 % [U-2H] D2O-1, 0.7 mM [U-13C; U-15N] entity-2, 9.5 % DHPC-DLPC-3, 20 mM sodium phosphate-4, 50 mM sodium chloride-5	90% H2O/10% D2O	70	5.5	ambient	313

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	700

NMR Refinement
Method	Details	Software
simulated annealing		CYANA

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	200
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	CYANA		Bruker Biospin, Keller, Guntert, Mumenthaler and Wuthrich
2	chemical shift assignment	CYANA		Bruker Biospin, Keller, Guntert, Mumenthaler and Wuthrich
3	structure solution	CYANA		Bruker Biospin, Keller, Guntert, Mumenthaler and Wuthrich
4	refinement	CYANA

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.