Experiment: 2JZB

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.7 mM [U-98% 13C; U-98% 15N] actd, 2.1 mM ar2, 10 mM potassium phosphate, 50 mM sodium chloride, 1 mM beta-mercaptoethanol	90% H2O/10% D2O		6.4	ambient	298
2	2D 1H-13C HSQC	0.7 mM [U-98% 13C; U-98% 15N] actd, 2.1 mM ar2, 10 mM potassium phosphate, 50 mM sodium chloride, 1 mM beta-mercaptoethanol	90% H2O/10% D2O		6.4	ambient	298
3	3D CBCA(CO)NH	0.7 mM [U-98% 13C; U-98% 15N] actd, 2.1 mM ar2, 10 mM potassium phosphate, 50 mM sodium chloride, 1 mM beta-mercaptoethanol	90% H2O/10% D2O		6.4	ambient	298
4	3D HNCACB	0.7 mM [U-98% 13C; U-98% 15N] actd, 2.1 mM ar2, 10 mM potassium phosphate, 50 mM sodium chloride, 1 mM beta-mercaptoethanol	90% H2O/10% D2O		6.4	ambient	298
5	3D HNCA	0.7 mM [U-98% 13C; U-98% 15N] actd, 2.1 mM ar2, 10 mM potassium phosphate, 50 mM sodium chloride, 1 mM beta-mercaptoethanol	90% H2O/10% D2O		6.4	ambient	298
6	3D 1H-15N NOESY	0.7 mM [U-98% 13C; U-98% 15N] actd, 2.1 mM ar2, 10 mM potassium phosphate, 50 mM sodium chloride, 1 mM beta-mercaptoethanol	90% H2O/10% D2O		6.4	ambient	298
7	3D 1H-13C NOESY	0.7 mM [U-98% 13C; U-98% 15N] actd, 2.1 mM ar2, 10 mM potassium phosphate, 50 mM sodium chloride, 1 mM beta-mercaptoethanol	90% H2O/10% D2O		6.4	ambient	298
8	3D HCCH-TOCSY	0.7 mM [U-98% 13C; U-98% 15N] actd, 2.1 mM ar2, 10 mM potassium phosphate, 50 mM sodium chloride, 1 mM beta-mercaptoethanol	90% H2O/10% D2O		6.4	ambient	298
9	2D 1H-15N HSQC	0.7 mM [U-98% 13C; U-98% 15N] ar2, 2.1 mM actd, 10 mM potassium phosphate, 50 mM sodium chloride, 1 mM beta-mercaptoethanol	90% H2O/10% D2O		6.4	ambient	298
10	2D 1H-13C HSQC	0.7 mM [U-98% 13C; U-98% 15N] ar2, 2.1 mM actd, 10 mM potassium phosphate, 50 mM sodium chloride, 1 mM beta-mercaptoethanol	90% H2O/10% D2O		6.4	ambient	298
11	3D CBCA(CO)NH	0.7 mM [U-98% 13C; U-98% 15N] ar2, 2.1 mM actd, 10 mM potassium phosphate, 50 mM sodium chloride, 1 mM beta-mercaptoethanol	90% H2O/10% D2O		6.4	ambient	298
12	3D HNCACB	0.7 mM [U-98% 13C; U-98% 15N] ar2, 2.1 mM actd, 10 mM potassium phosphate, 50 mM sodium chloride, 1 mM beta-mercaptoethanol	90% H2O/10% D2O		6.4	ambient	298
13	3D HNCA	0.7 mM [U-98% 13C; U-98% 15N] ar2, 2.1 mM actd, 10 mM potassium phosphate, 50 mM sodium chloride, 1 mM beta-mercaptoethanol	90% H2O/10% D2O		6.4	ambient	298
14	3D HCCH-TOCSY	0.7 mM [U-98% 13C; U-98% 15N] ar2, 2.1 mM actd, 10 mM potassium phosphate, 50 mM sodium chloride, 1 mM beta-mercaptoethanol	90% H2O/10% D2O		6.4	ambient	298
15	3D 1H-15N NOESY	0.7 mM [U-98% 13C; U-98% 15N] ar2, 2.1 mM actd, 10 mM potassium phosphate, 50 mM sodium chloride, 1 mM beta-mercaptoethanol	90% H2O/10% D2O		6.4	ambient	298
16	3D 1H-13C NOESY	0.7 mM [U-98% 13C; U-98% 15N] ar2, 2.1 mM actd, 10 mM potassium phosphate, 50 mM sodium chloride, 1 mM beta-mercaptoethanol	90% H2O/10% D2O		6.4	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	800

NMR Refinement
Method	Details	Software
simulated annealing		NMRView

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	240
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	chemical shift assignment	NMRView		Johnson, One Moon Scientific
2	peak picking	NMRView		Johnson, One Moon Scientific
3	structure solution	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
4	refinement	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore

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.