Experiment: 2MDP

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.2 mM [U-100% 13C; U-100% 15N] protein, 46 mM sodium chloride, 1 mM potassium chloride, 1.4 mM sodium phosphate, 0.05 mM potassium phosphate	90% H2O/10% D2O	69.8	7.4	ambient	298
2	2D 1H-13C HSQC aliphatic	0.2 mM [U-100% 13C; U-100% 15N] protein, 46 mM sodium chloride, 1 mM potassium chloride, 1.4 mM sodium phosphate, 0.05 mM potassium phosphate	90% H2O/10% D2O	69.8	7.4	ambient	298
3	2D 1H-13C HSQC aromatic	0.2 mM [U-100% 13C; U-100% 15N] protein, 46 mM sodium chloride, 1 mM potassium chloride, 1.4 mM sodium phosphate, 0.05 mM potassium phosphate	90% H2O/10% D2O	69.8	7.4	ambient	298
4	3D CBCA(CO)NH	0.2 mM [U-100% 13C; U-100% 15N] protein, 46 mM sodium chloride, 1 mM potassium chloride, 1.4 mM sodium phosphate, 0.05 mM potassium phosphate	90% H2O/10% D2O	69.8	7.4	ambient	298
5	3D C(CO)NH	0.2 mM [U-100% 13C; U-100% 15N] protein, 46 mM sodium chloride, 1 mM potassium chloride, 1.4 mM sodium phosphate, 0.05 mM potassium phosphate	90% H2O/10% D2O	69.8	7.4	ambient	298
6	3D HCCH-TOCSY	0.2 mM [U-100% 13C; U-100% 15N] protein, 46 mM sodium chloride, 1 mM potassium chloride, 1.4 mM sodium phosphate, 0.05 mM potassium phosphate	90% H2O/10% D2O	69.8	7.4	ambient	298
7	3D H(CCO)NH	0.2 mM [U-100% 13C; U-100% 15N] protein, 46 mM sodium chloride, 1 mM potassium chloride, 1.4 mM sodium phosphate, 0.05 mM potassium phosphate	90% H2O/10% D2O	69.8	7.4	ambient	298
8	3D HNCACB	0.2 mM [U-100% 13C; U-100% 15N] protein, 46 mM sodium chloride, 1 mM potassium chloride, 1.4 mM sodium phosphate, 0.05 mM potassium phosphate	90% H2O/10% D2O	69.8	7.4	ambient	298
9	3D 1H-15N NOESY	0.2 mM [U-100% 13C; U-100% 15N] protein, 46 mM sodium chloride, 1 mM potassium chloride, 1.4 mM sodium phosphate, 0.05 mM potassium phosphate	90% H2O/10% D2O	69.8	7.4	ambient	298
10	3D 1H-13C NOESY	0.2 mM [U-100% 13C; U-100% 15N] protein, 46 mM sodium chloride, 1 mM potassium chloride, 1.4 mM sodium phosphate, 0.05 mM potassium phosphate	90% H2O/10% D2O	69.8	7.4	ambient	298
11	2D 1H-15N HSQC	0.2 mM [U-100% 13C; U-100% 15N] protein, 46 mM sodium chloride, 1 mM potassium chloride, 1.4 mM sodium phosphate, 0.05 mM potassium phosphate	90% H2O/10% D2O	69.8	7.4	ambient	298

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

NMR Refinement
Method	Details	Software
simulated annealing	water refinement in explicit solvent	VnmrJ

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	120
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	VnmrJ		Varian
2	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
3	data analysis	NMRView		Johnson, One Moon Scientific
4	data analysis	CS-ROSETTA		Shen, Vernon, Baker and Bax
5	structure solution	CYANA		Herrmann, Guntert and Wuthrich
6	refinement	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore

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.