Experiment: 2M7Y

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.7-1 mM [U-13C; U-15N] protein	93% H2O/7% D2O	100	7.0	ambient	298
2	2D 1H-13C HSQC	0.7-1 mM [U-13C; U-15N] protein	93% H2O/7% D2O	100	7.0	ambient	298
3	3D HNCO	0.7-1 mM [U-13C; U-15N] protein	93% H2O/7% D2O	100	7.0	ambient	298
4	3D HNCACB	0.7-1 mM [U-13C; U-15N] protein	93% H2O/7% D2O	100	7.0	ambient	298
5	3D CBCA(CO)NH	0.7-1 mM [U-13C; U-15N] protein	93% H2O/7% D2O	100	7.0	ambient	298
6	3D C(CO)NH	0.7-1 mM [U-13C; U-15N] protein	93% H2O/7% D2O	100	7.0	ambient	298
7	3D H(CCO)NH	0.7-1 mM [U-13C; U-15N] protein	93% H2O/7% D2O	100	7.0	ambient	298
8	3D HCCH-TOCSY	0.7-1 mM [U-13C; U-15N] protein	93% H2O/7% D2O	100	7.0	ambient	298
9	3D 1H-15N NOESY	0.7-1 mM [U-13C; U-15N] protein	93% H2O/7% D2O	100	7.0	ambient	298
10	3D 1H-13C NOESY	0.7-1 mM [U-13C; U-15N] protein	93% H2O/7% D2O	100	7.0	ambient	298
11	2D-(HB)CB(CGCD)HD	0.7-1 mM [U-13C; U-15N] protein	93% H2O/7% D2O	100	7.0	ambient	298
12	2D-(HB)CB(CGCDCE)HE	0.7-1 mM [U-13C; U-15N] protein	93% H2O/7% D2O	100	7.0	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	600
2	Varian	INOVA	900

NMR Refinement
Method	Details	Software
molecular dynamics		VNMR

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

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	VNMR		Varian
2	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
3	data analysis	PIPP		Garrett
4	peak picking	PIPP		Garrett
5	chemical shift assignment	PIPP		Garrett
6	structure solution	CYANA		Guntert, Mumenthaler and Wuthrich
7	structure solution	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
8	geometry optimization	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
9	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.