Experiment: 2JVL

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D 1H-13C NOESY	20 mM sodium phosphate, 100 mM sodium choloride, 5 % D2O	95% H2O/5% D2O	0.151	6.0	ambient	298
2	3D 1H-15N NOESY	20 mM sodium phosphate, 100 mM sodium choloride, 5 % D2O	95% H2O/5% D2O	0.151	6.0	ambient	298
3	2D 1H-1H NOESY	20 mM sodium phosphate, 100 mM sodium choloride, 5 % D2O	95% H2O/5% D2O	0.151	6.0	ambient	298
4	3D 1H-13C NOESY	20 mM sodium phosphate, 100 mM sodium choloride	100% D2O	0.151	6.0	ambient	298
5	2D 1H-1H NOESY	20 mM sodium phosphate, 100 mM sodium choloride	100% D2O	0.151	6.0	ambient	298

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

NMR Refinement
Method	Details	Software
simulated annealing	water refinement with Haddock2.0 using CNS	NMRView

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

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	data processing	NMRView	5.2.2	Johnson, One Moon Scientific
2	data analysis	CCPNMR	1.0.14	CCPN
3	structure solution	CYANA		Guntert, Mumenthaler and Wuthrich
4	refinement	HADDOCK	2.0	Dominguez, Boelens, Bonvin

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.