Experiment: 2LJL

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-13C; U-15N] protein	90% H2O/10% D2O	100	6.9	ambient	313
2	3D HNCACB	0.7 mM [U-13C; U-15N] protein	90% H2O/10% D2O	100	6.9	ambient	313
3	3D CBCA(CO)NH	0.7 mM [U-13C; U-15N] protein	90% H2O/10% D2O	100	6.9	ambient	313
4	3D HBHA(CO)NH	0.7 mM [U-13C; U-15N] protein	90% H2O/10% D2O	100	6.9	ambient	313
5	3D 1H-13C NOESY aliphatic	0.7 mM [U-13C; U-15N] protein	90% H2O/10% D2O	100	6.9	ambient	313
6	3D 1H-15N NOESY	0.7 mM [U-13C; U-15N] protein	90% H2O/10% D2O	100	6.9	ambient	313
7	2D 1H-13C HSQC	0.7 mM [U-13C; U-15N] protein	90% H2O/10% D2O	100	6.9	ambient	313

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

NMR Refinement
Method	Details	Software
distance geometry		CYANA

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	100
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	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
3	chemical shift assignment	PINE		Bahrami, Markley, Assadi, and Eghbalnia
4	collection	VNMR		Varian
5	data analysis	XEASY		Bartels et al.
6	refinement	CYANA		Guntert, Mumenthaler and Wuthrich

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.