Experiment: 5W9F

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1 mM [U-13C;15N] gHEEE_02, 5 uM DSS, 0.02 % sodium azide	90% H2O/10% D2O	50 mM	6.0	ambient	298	Varian INOVA 750
2	2D 1H-13C HSQC aliphatic	1 mM [U-13C;15N] gHEEE_02, 5 uM DSS, 0.02 % sodium azide	90% H2O/10% D2O	50 mM	6.0	ambient	298	Varian INOVA 750
3	2D 1H-13C HSQC aromatic	1 mM [U-13C;15N] gHEEE_02, 5 uM DSS, 0.02 % sodium azide	90% H2O/10% D2O	50 mM	6.0	ambient	298	Varian INOVA 750
4	3D HNCO	1 mM [U-13C;15N] gHEEE_02, 5 uM DSS, 0.02 % sodium azide	90% H2O/10% D2O	50 mM	6.0	ambient	298	Varian INOVA 750
5	3D CBCA(CO)NH	1 mM [U-13C;15N] gHEEE_02, 5 uM DSS, 0.02 % sodium azide	90% H2O/10% D2O	50 mM	6.0	ambient	298	Varian INOVA 750
10	3D HNCACB	1 mM [U-13C;15N] gHEEE_02, 5 uM DSS, 0.02 % sodium azide	90% H2O/10% D2O	50 mM	6.0	ambient	298	Varian INOVA 750
9	3D HBHA(CO)NH	1 mM [U-13C;15N] gHEEE_02, 5 uM DSS, 0.02 % sodium azide	90% H2O/10% D2O	50 mM	6.0	ambient	298	Varian INOVA 750
8	3D HCCH-TOCSY	1 mM [U-13C;15N] gHEEE_02, 5 uM DSS, 0.02 % sodium azide	90% H2O/10% D2O	50 mM	6.0	ambient	298	Varian INOVA 750
7	GFT 4,3D HCCH-COSY	1 mM [U-13C;15N] gHEEE_02, 5 uM DSS, 0.02 % sodium azide	90% H2O/10% D2O	50 mM	6.0	ambient	298	Varian INOVA 750
6	3D 15N/13Caliphatic/13Caromatic-edited [1H,1H]-NOESY	1 mM [U-13C;15N] gHEEE_02, 5 uM DSS, 0.02 % sodium azide	90% H2O/10% D2O	50 mM	6.0	ambient	298	Varian INOVA 750

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	750

NMR Refinement
Method	Details	Software
molecular dynamics	torsion angle dynamics with CYANA	CNS

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	VNMR		Varian
2	processing	PROSA	6.4	Guntert
3	data analysis	XEASY		Bartels et al.
4	chemical shift assignment	CARA	1.8	Keller and Wuthrich
7	chemical shift calculation	CARA	1.8	Keller and Wuthrich
6	structure calculation	CYANA	3.97	Guntert, Mumenthaler and Wuthrich
5	refinement	CNS	1.3	Brunger, Adams, Clore, Gros, Nilges and Read
10	data analysis	PSVS	1.5	Bhattacharya and Montelione
11	refinement	CYANA	3.97	Guntert, Mumenthaler and Wuthrich

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.