Experiment: 2L4J

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	50 mM potassium phosphate, 200 mM sodium chloride, 5 mM EDTA, 400-600 mM [U-15N] YAP WW2 protein	93% H2O/7% D2O	0.2	5.5	ambient	303
2	3D 1H-15N TOCSY	50 mM potassium phosphate, 200 mM sodium chloride, 5 mM EDTA, 400-600 mM [U-15N] YAP WW2 protein	93% H2O/7% D2O	0.2	5.5	ambient	303
3	3D 1H-15N NOESY	50 mM potassium phosphate, 200 mM sodium chloride, 5 mM EDTA, 400-600 mM [U-15N] YAP WW2 protein	93% H2O/7% D2O	0.2	5.5	ambient	303
4	3D CBCA(CO)NH	50 mM potassium phosphate, 200 mM sodium chloride, 5 mM EDTA, 400-600 mM [U-13C; U-15N] YAP WW2 protein	93% H2O/7% D2O	0.2	5.5	ambient	303
5	3D HNCO	50 mM potassium phosphate, 200 mM sodium chloride, 5 mM EDTA, 400-600 mM [U-13C; U-15N] YAP WW2 protein	93% H2O/7% D2O	0.2	5.5	ambient	303
6	3D HNCACB	50 mM potassium phosphate, 200 mM sodium chloride, 5 mM EDTA, 400-600 mM [U-13C; U-15N] YAP WW2 protein	93% H2O/7% D2O	0.2	5.5	ambient	303
7	3D C(CO)NH	50 mM potassium phosphate, 200 mM sodium chloride, 5 mM EDTA, 400-600 mM [U-13C; U-15N] YAP WW2 protein	93% H2O/7% D2O	0.2	5.5	ambient	303
8	3D HN(CO)CA	50 mM potassium phosphate, 200 mM sodium chloride, 5 mM EDTA, 400-600 mM [U-13C; U-15N] YAP WW2 protein	93% H2O/7% D2O	0.2	5.5	ambient	303
9	3D HCCH-COSY	50 mM potassium phosphate, 200 mM sodium chloride, 5 mM EDTA, 400-600 mM [U-13C; U-15N] YAP WW2 protein	93% H2O/7% D2O	0.2	5.5	ambient	303
10	3D HCCH-TOCSY	50 mM potassium phosphate, 200 mM sodium chloride, 5 mM EDTA, 400-600 mM [U-13C; U-15N] YAP WW2 protein	93% H2O/7% D2O	0.2	5.5	ambient	303
11	3D HNHA	50 mM potassium phosphate, 200 mM sodium chloride, 5 mM EDTA, 400-600 mM [U-15N] YAP WW2 protein	93% H2O/7% D2O	0.2	5.5	ambient	303
12	3D HBHA(CO)NH	50 mM potassium phosphate, 200 mM sodium chloride, 5 mM EDTA, 400-600 mM [U-13C; U-15N] YAP WW2 protein	93% H2O/7% D2O	0.2	5.5	ambient	303

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

NMR Refinement
Method	Details	Software
simulated annealing		NMRPipe

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	21
Representative Model	1 (minimized average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
2	chemical shift assignment	CCPN_Analysis		CCPN
3	data analysis	CCPN_Analysis		CCPN
4	peak picking	CCPN_Analysis		CCPN
5	structure solution	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
6	refinement	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore

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.