Experiment: 2NBS

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.02mM sodium phosphate-1, 0.01mM EDTA-2	90% H2O/10% D2O	0.05	6.5	ambient	298
2	3D CBCA(CO)NH	0.02mM sodium phosphate-1, 0.01mM EDTA-2	90% H2O/10% D2O	0.05	6.5	ambient	298
3	3D C(CO)NH	0.02mM sodium phosphate-1, 0.01mM EDTA-2	90% H2O/10% D2O	0.05	6.5	ambient	298
4	3D HNCACB	0.02mM sodium phosphate-1, 0.01mM EDTA-2	90% H2O/10% D2O	0.05	6.5	ambient	298
5	3D CBCA(CO)NH	0.02mM sodium phosphate-1, 0.01mM EDTA-2	90% H2O/10% D2O	0.05	6.5	ambient	298
6	3D HBHA(CO)NH	0.02mM sodium phosphate-1, 0.01mM EDTA-2	90% H2O/10% D2O	0.05	6.5	ambient	298
7	3D HN(CO)CA	0.02mM sodium phosphate-1, 0.01mM EDTA-2	90% H2O/10% D2O	0.05	6.5	ambient	298
8	3D H(CCO)NH	0.02mM sodium phosphate-1, 0.01mM EDTA-2	90% H2O/10% D2O	0.05	6.5	ambient	298
9	3D 1H-13C NOESY	0.02mM sodium phosphate-1, 0.01mM EDTA-2	90% H2O/10% D2O	0.05	6.5	ambient	298
10	3D 1H-15N TOCSY	0.02mM sodium phosphate-1, 0.01mM EDTA-2	90% H2O/10% D2O	0.05	6.5	ambient	298

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

NMR Refinement
Method	Details	Software
simulated annealing		CYANA

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	1000
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

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

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.