Experiment: 7N99

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D HNCA	300 uM [U-100% 13C; U-100% 15N] SDE2-DNA Binding protein	90% H2O/10% D2O	100 mM	6.5	1 atm	298	Bruker AVANCE III HD 700
2	3DHNCACO	300 uM [U-100% 13C; U-100% 15N] SDE2-DNA Binding protein	90% H2O/10% D2O	100 mM	6.5	1 atm	298	Bruker AVANCE III HD 700
3	3D HN(CO)CA	300 uM [U-100% 13C; U-100% 15N] SDE2-DNA Binding protein	90% H2O/10% D2O	100 mM	6.5	1 atm	298	Bruker AVANCE III HD 700
4	3D HNCO	300 uM [U-100% 13C; U-100% 15N] SDE2-DNA Binding protein	90% H2O/10% D2O	100 mM	6.5	1 atm	298	Bruker AVANCE III HD 700
5	3D HNCACB	300 uM [U-100% 13C; U-100% 15N] SDE2-DNA Binding protein	90% H2O/10% D2O	100 mM	6.5	1 atm	298	Bruker AVANCE III HD 700
6	3D HN(COCA)CB	300 uM [U-100% 13C; U-100% 15N] SDE2-DNA Binding protein	90% H2O/10% D2O	100 mM	6.5	1 atm	298	Bruker AVANCE III HD 700
7	3D C(CO)NH	300 uM [U-100% 13C; U-100% 15N] SDE2-DNA Binding protein	90% H2O/10% D2O	100 mM	6.5	1 atm	298	Bruker AVANCE III HD 850
8	3D 1H-15N TOCSY	300 uM [U-100% 13C; U-100% 15N] SDE2-DNA Binding protein	90% H2O/10% D2O	100 mM	6.5	1 atm	298	Bruker AVANCE III HD 700
9	2D 1H-13C HSQC	300 uM [U-100% 13C; U-100% 15N] SDE2-DNA Binding protein	90% H2O/10% D2O	100 mM	6.5	1 atm	298	Bruker AVANCE III HD 700
10	2D 1H-15N HSQC	300 uM [U-100% 13C; U-100% 15N] SDE2-DNA Binding protein	90% H2O/10% D2O	100 mM	6.5	1 atm	298	Bruker AVANCE III HD 850
11	3D 1H-15N NOESY	300 uM [U-100% 13C; U-100% 15N] SDE2-DNA Binding protein	90% H2O/10% D2O	100 mM	6.5	1 atm	298	Bruker AVANCE III HD 850
12	3D 1H-13C NOESY	300 uM [U-100% 13C; U-100% 15N] SDE2-DNA Binding protein	90% H2O/10% D2O	100 mM	6.5	1 atm	298	Bruker AVANCE III HD 850

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

NMR Refinement
Method	Details	Software
molecular dynamics		ARIA

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	data analysis	NMRFAM-SPARKY		WoongHe, Lee
2	structure calculation	PONDEROSA		Woonghe, Lee
3	collection	TopSpin		Bruker Biospin
4	chemical shift assignment	I-PINE		Lee, Bahrami, Dashti, Eghbalnia, Tonelli, Westler and Markley
5	refinement	ARIA		Fabrice Allain, Fabien Mareuil, Herve Menager, Michael Nilges, Benjamin Bardiaux
6	peak picking	NMRFAM-SPARKY		Woonghee, Lee

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.