Experiment: 2N2Y

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	10 mM sodium phosphate, 0.5-1 mM [U-99% 13C; U-99% 15N] Meig1	90% H2O/10% D2O	40	6.5	ambient	298
2	3D CBCA(CO)NH	10 mM sodium phosphate, 0.5-1 mM [U-99% 13C; U-99% 15N] Meig1	90% H2O/10% D2O	40	6.5	ambient	298
3	3D C(CO)NH	10 mM sodium phosphate, 0.5-1 mM [U-99% 13C; U-99% 15N] Meig1	90% H2O/10% D2O	40	6.5	ambient	298
4	3D HNCO	10 mM sodium phosphate, 0.5-1 mM [U-99% 13C; U-99% 15N] Meig1	90% H2O/10% D2O	40	6.5	ambient	298
5	3D HNCA	10 mM sodium phosphate, 0.5-1 mM [U-99% 13C; U-99% 15N] Meig1	90% H2O/10% D2O	40	6.5	ambient	298
6	3D HNCACB	10 mM sodium phosphate, 0.5-1 mM [U-99% 13C; U-99% 15N] Meig1	90% H2O/10% D2O	40	6.5	ambient	298
7	3D HBHA(CO)NH	10 mM sodium phosphate, 0.5-1 mM [U-99% 13C; U-99% 15N] Meig1	90% H2O/10% D2O	40	6.5	ambient	298
8	3D HCCH-TOCSY	10 mM sodium phosphate, 0.5-1 mM [U-99% 13C; U-99% 15N] Meig1	90% H2O/10% D2O	40	6.5	ambient	298
9	3D 1H-15N NOESY	10 mM sodium phosphate, 0.5-1 mM [U-99% 13C; U-99% 15N] Meig1	90% H2O/10% D2O	40	6.5	ambient	298
10	3D 1H-13C NOESY	10 mM sodium phosphate, 0.5-1 mM [U-99% 13C; U-99% 15N] Meig1	90% H2O/10% D2O	40	6.5	ambient	298
11	3D H(CCO)NH	10 mM sodium phosphate, 0.5-1 mM [U-99% 13C; U-99% 15N] Meig1	90% H2O/10% D2O	40	6.5	ambient	298
12	2D IPAP-HSQC	10 mM sodium phosphate, 0.5-1 mM [U-99% 13C; U-99% 15N] Meig1	90% H2O/10% D2O	40	6.5	ambient	298
13	2D IPAP-HSQC	10 mM sodium phosphate, 0.5-1 mM [U-99% 13C; U-99% 15N] Meig1	90% H2O/10% D2O	40	6.5	ambient	298
14	2D 1H-13C HSQC aromatic	10 mM sodium phosphate, 0.5-1 mM [U-99% 13C; U-99% 15N] Meig1	90% H2O/10% D2O	40	6.5	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	700
2	Bruker	AVANCE	850

NMR Refinement
Method	Details	Software
simulated annealing		NMRPipe

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	50
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
2	data analysis	CcpNMR		CCPN
3	structure solution	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
4	refinement	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
5	structure solution	CYANA		Guntert, Mumenthaler and Wuthrich

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.