Experiment: 2JOJ

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D 1H-15N NOESY	20 mM TRIS, 100 mM sodium chloride, 10 mM calcium chloride	90% H2O/10% D2O		6.5	ambient	298
2	3D 1H-13C NOESY	100 mM sodium chloride, 20 mM TRIS, 10 mM calcium chloride	100% D2O		6.5	ambient	298
3	3D CBCA(CO)NH	20 mM TRIS, 100 mM sodium chloride, 10 mM calcium chloride	90% H2O/10% D2O		6.5	ambient	298
4	3D HCCH-TOCSY	100 mM sodium chloride, 20 mM TRIS, 10 mM calcium chloride	100% D2O		6.5	ambient	298

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

NMR Refinement
Method	Details	Software
simulated annealing	In model 16, the link distances for some of the peptide backbone are shorter than average.	NMRPipe

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	200
Conformers Submitted Total Number	16
Representative Model	1 (lowest energy)

Additional NMR Experimental Information
Details	The structure was determined using triple-resonance NMR

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	NMRPipe	2.1	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
2	structure solution	ARIA	1.2	Linge, O'Donoghue and Nilges
3	refinement	ARIA	1.2	Linge, O'Donoghue and Nilges

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.