Experiment: 2LJ1

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1mM [U-99% 13C; U-99% 15N] sodium phosphate-1	90% H2O/10% D2O	0.12	6.5	ambient	298
2	3D CBCA(CO)NH	1mM [U-99% 13C; U-99% 15N] sodium phosphate-1	90% H2O/10% D2O	0.12	6.5	ambient	298
3	3D C(CO)NH	1mM [U-99% 13C; U-99% 15N] sodium phosphate-1	90% H2O/10% D2O	0.12	6.5	ambient	298
4	3D HNCO	1mM [U-99% 13C; U-99% 15N] sodium phosphate-1	90% H2O/10% D2O	0.12	6.5	ambient	298
5	3D HNCACB	1mM [U-99% 13C; U-99% 15N] sodium phosphate-1	90% H2O/10% D2O	0.12	6.5	ambient	298
6	3D H(CCO)NH	1mM [U-99% 13C; U-99% 15N] sodium phosphate-1	90% H2O/10% D2O	0.12	6.5	ambient	298
7	3D HCCH-TOCSY	1mM [U-99% 13C; U-99% 15N] sodium phosphate-1	90% H2O/10% D2O	0.12	6.5	ambient	298
8	3D HNHA	1mM [U-99% 13C; U-99% 15N] sodium phosphate-1	90% H2O/10% D2O	0.12	6.5	ambient	298
9	3D 1H-15N NOESY	1mM [U-99% 13C; U-99% 15N] sodium phosphate-1	90% H2O/10% D2O	0.12	6.5	ambient	298
10	3D 1H-13C NOESY	1mM [U-99% 13C; U-99% 15N] sodium phosphate-1	90% H2O/10% D2O	0.12	6.5	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	600

NMR Refinement
Method	Details	Software
simulated annealing		ARIA

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	15
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	ARIA		Linge, O'Donoghue and Nilges
2	refinement	ARIA

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 R01GM157729.