1MR4

Solution Structure of NaD1 from Nicotiana alata

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D NOESY	1mM NaD1, 90%H2O, 10%D2O	90% H2O/10% D2O	1mM	4	ambient	298
2	DQF-COSY	1mM NaD1, 90%H2O, 10%D2O	90% H2O/10% D2O	1mM	4	ambient	298
3	2D NOESY	1mM NaD1	99.9%D2O	1mM	4	ambient	298
4	2D NOESY	1mM NaD1, 90%H2O, 10%D2O	90% H2O/10% D2O	1mM	4	ambient	303
5	2D NOESY	1mM NaD1, 90%H2O, 10%D2O	90% H2O/10% D2O	1mM	4	ambient	310

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	ARX	500
2	Bruker	DMX	750

NMR Refinement
Method	Details	Software
Simulated annealing with torsion angle dynamics and subsequent refinement in CNS		XwinNMR

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	50
Conformers Submitted Total Number	20

Additional NMR Experimental Information
Details	This structure was determined using standard 2D homonuclear techniques.

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	XwinNMR	2.6	Bruker
2	processing	XwinNMR	2.6	Bruker
3	data analysis	XEASY		Bartels
4	structure solution	CNS	1.0	Brunger
5	refinement	CNS	1.0	Brunger
6	data analysis	ARIA		Linge

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.