Experiment: 2N7Y

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	50 mM HEPES, 0.5 mM DSS, 5 mM TCEP	90% H2O/10% D2O	50	7.4	ambient	298
2	3D HNCO	50 mM HEPES, 0.5 mM DSS, 5 mM TCEP	90% H2O/10% D2O	50	7.4	ambient	298
3	3D HNCA	50 mM HEPES, 0.5 mM DSS, 5 mM TCEP	90% H2O/10% D2O	50	7.4	ambient	298
4	3D HNCACB	50 mM HEPES, 0.5 mM DSS, 5 mM TCEP	90% H2O/10% D2O	50	7.4	ambient	298
5	3D HN(COCA)CB	50 mM HEPES, 0.5 mM DSS, 5 mM TCEP	90% H2O/10% D2O	50	7.4	ambient	298
6	3D HN(CA)CO	50 mM HEPES, 0.5 mM DSS, 5 mM TCEP	90% H2O/10% D2O	50	7.4	ambient	298
7	3D C(CO)NH	50 mM HEPES, 0.5 mM DSS, 5 mM TCEP	90% H2O/10% D2O	50	7.4	ambient	298
8	3D H(CCO)NH	50 mM HEPES, 0.5 mM DSS, 5 mM TCEP	90% H2O/10% D2O	50	7.4	ambient	298
9	3D 1H-15N TOCSY	50 mM HEPES, 0.5 mM DSS, 5 mM TCEP	90% H2O/10% D2O	50	7.4	ambient	298
10	3D 1H-15N NOESY	50 mM HEPES, 0.5 mM DSS, 5 mM TCEP	90% H2O/10% D2O	50	7.4	ambient	298
11	3D 1H-13C NOESY	50 mM HEPES, 0.5 mM DSS, 5 mM TCEP	90% H2O/10% D2O	50	7.4	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	750

NMR Refinement
Method	Details	Software
simulated annealing	EXPLICIT WATER REFINEMENT	NMRPipe

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
2	chemical shift assignment	CARA		Keller and Wuthrich
3	peak picking	PONDEROSA-C/S		Lee and Markley
4	structure solution	PONDEROSA-C/S		Lee and Markley
5	refinement	PONDEROSA-C/S		Lee and Markley

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.