Experiment: 2JNJ

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	300 uM [U-99% 15N] protein, 2.5 mM beta-mercaptoethanol, 50 mM sodium chloride, 10 mM TRIS	90% H2O/10% D2O	50	7.0	ambient	298
2	2D 1H-13C HSQC	300 uM [U-99% 13C, U-99% 15N] protein, 2.5 mM beta-mercaptoethanol, 50 mM sodium chloride, 10 mM TRIS	90% H2O/10% D2O	50	7.0	ambient	298
3	2D 1H-1H TOCSY	300 uM protein, 2.5 mM beta-mercaptoethanol, 50 mM sodium chloride, 10 mM TRIS	90% H2O/10% D2O	50	7.0	ambient	298
4	2D 1H-1H NOESY	300 uM protein, 2.5 mM beta-mercaptoethanol, 50 mM sodium chloride, 10 mM TRIS	90% H2O/10% D2O	50	7.0	ambient	298
5	3D HNCO	300 uM [U-99% 13C, U-99% 15N] protein, 2.5 mM beta-mercaptoethanol, 50 mM sodium chloride, 10 mM TRIS	90% H2O/10% D2O	50	7.0	ambient	298
6	3D HNCA	300 uM [U-99% 13C, U-99% 15N] protein, 2.5 mM beta-mercaptoethanol, 50 mM sodium chloride, 10 mM TRIS	90% H2O/10% D2O	50	7.0	ambient	298
7	3D HNCACB	300 uM [U-99% 13C, U-99% 15N] protein, 2.5 mM beta-mercaptoethanol, 50 mM sodium chloride, 10 mM TRIS	90% H2O/10% D2O	50	7.0	ambient	298
8	3D HN(CO)CA	300 uM [U-99% 13C, U-99% 15N] protein, 2.5 mM beta-mercaptoethanol, 50 mM sodium chloride, 10 mM TRIS	90% H2O/10% D2O	50	7.0	ambient	298
9	3D HCCH-TOCSY	300 uM [U-99% 13C, U-99% 15N] protein, 2.5 mM beta-mercaptoethanol, 50 mM sodium chloride, 10 mM TRIS	90% H2O/10% D2O	50	7.0	ambient	298
10	3D HCCH-COSY	300 uM [U-99% 13C, U-99% 15N] protein, 2.5 mM beta-mercaptoethanol, 50 mM sodium chloride, 10 mM TRIS	90% H2O/10% D2O	50	7.0	ambient	298
11	3D 1H-15N NOESY	300 uM [U-99% 15N] protein, 2.5 mM beta-mercaptoethanol, 50 mM sodium chloride, 10 mM TRIS	90% H2O/10% D2O	50	7.0	ambient	298
12	3D 1H-15N TOCSY	300 uM [U-99% 15N] protein, 2.5 mM beta-mercaptoethanol, 50 mM sodium chloride, 10 mM TRIS	90% H2O/10% D2O	50	7.0	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	500
2	Bruker	DRX	600

NMR Refinement
Method	Details	Software
simulated annealing	NMR WaterRefine Protocol	X-PLOR NIH

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	40
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
2	peak picking	XEASY		Bartels et al.
3	chemical shift assignment	ARIA		Linge, O'Donoghue and Nilges
4	geometry optimization	TALOS		Cornilescu, Delaglio and Bax
5	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.