Experiment: 5T3Y

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.9 mM [U-13C; U-15N] response regulator protein, 25 mM HEPES	90% H2O/10% D2O	100 mM	6.0	1 atm	298	Bruker AVANCE 600
2	2D 1H-13C HSQC	0.9 mM [U-13C; U-15N] response regulator protein, 25 mM HEPES	100% D2O	100 mM	6.0	1 atm	298	Bruker AVANCE 600
3	3D CBCA(CO)NH	0.9 mM [U-13C; U-15N] response regulator protein, 25 mM HEPES	90% H2O/10% D2O	100 mM	6.0	1 atm	298	Bruker AVANCE 600
4	3D HNCACB	0.9 mM [U-13C; U-15N] response regulator protein, 25 mM HEPES	90% H2O/10% D2O	100 mM	6.0	1 atm	298	Bruker AVANCE 600
5	3D HNCA	0.9 mM [U-13C; U-15N] response regulator protein, 25 mM HEPES	90% H2O/10% D2O	100 mM	6.0	1 atm	298	Bruker AVANCE 600
6	3D HNCO	0.9 mM [U-13C; U-15N] response regulator protein, 25 mM HEPES	90% H2O/10% D2O	100 mM	6.0	1 atm	298	Bruker AVANCE 600
7	3D HBHA(CO)NH	0.9 mM [U-13C; U-15N] response regulator protein, 25 mM HEPES	90% H2O/10% D2O	100 mM	6.0	1 atm	298	Bruker AVANCE 600
8	3D HCCH-TOCSY	0.9 mM [U-13C; U-15N] response regulator protein, 25 mM HEPES	100% D2O	100 mM	6.0	1 atm	298	Bruker AVANCE 500
9	3D 1H-15N NOESY	0.9 mM [U-13C; U-15N] response regulator protein, 25 mM HEPES	90% H2O/10% D2O	100 mM	6.0	1 atm	298	Bruker AVANCE 500
10	3D 1H-13C NOESY aliphatic	0.9 mM [U-13C; U-15N] response regulator protein, 25 mM HEPES	90% H2O/10% D2O	100 mM	6.0	1 atm	298	Bruker AVANCE 500
11	3D 1H-13C NOESY aromatic	0.9 mM [U-13C; U-15N] response regulator protein, 25 mM HEPES	90% H2O/10% D2O	100 mM	6.0	1 atm	298	Bruker AVANCE 500

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	600
2	Bruker	AVANCE	500

NMR Refinement
Method	Details	Software
torsion angle dynamics		CYANA

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

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	chemical shift assignment	CcpNMR		CCPN
2	collection	TopSpin		Bruker Biospin
3	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
4	refinement	CYANA		Guntert, Mumenthaler and Wuthrich
5	geometry optimization	TALOS		Cornilescu, Delaglio and Bax

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.