Experiment: 1XXE

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_15N-separated_NOESY	0.5 mM U-15N AaLpxC/TU-514	25 mM sodium phosphate, pH 6.5, 100 mM KCl, 2 mM DTT, 5% deuterated-DMSO and 5% D2O
2	3D_13C-separated_NOESY	0.5 mM U-15N/13C AaLpxC/TU-514	25 mM sodium phosphate, pH 6.5, 100 mM KCl, 2 mM DTT, 5% deuterated-DMSO and 5% D2O	100 mM KCl	6.5	ambient	323
3	3D_13C-separated_NOESY	13C-TU514/15N AaLpxC	25 mM sodium phosphate, pH 6.5, 100 mM KCl, 2 mM DTT, 5% deuterated-DMSO and 95% D2O
4	RDC	13C-TU514/15N AaLpxC	25 mM sodium phosphate, pH 6.5, 100 mM KCl, 2 mM DTT, 5% deuterated-DMSO and 95% D2O
5	HNCO-based RDC	0.5 mM U-15N AaLpxC/TU-514	25 mM sodium phosphate, pH 6.5, 100 mM KCl, 2 mM DTT, 5% deuterated-DMSO and 5% D2O

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	600
2	Varian	INOVA	800

NMR Refinement
Method	Details	Software
simulated annealing		DYANA

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	50
Conformers Submitted Total Number	25
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	DYANA	1.5	Guntert P., Mumenthaler C., Wuthrich K.
2	refinement	XPLOR-NIH	2.9.7	Schwieters C.D., Kuszewski J.J., Tjandra N., Marius Clore G.

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.