Experiment: 5VWE

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.6 mM [U-100% 13C; U-100% 15N] Human SSRP1 HMG Domain, 50 mM Sodium phosphate buffer, 50 mM NaCl	90% H2O/10% D2O	50 mM NaCl mM	6.9	1 atm	298	Bruker AVANCE III 700
2	2D 1H-13C HSQC	0.6 mM [U-100% 13C; U-100% 15N] Human SSRP1 HMG Domain, 50 mM Sodium phosphate buffer, 50 mM NaCl	90% H2O/10% D2O	50 mM NaCl mM	6.9	1 atm	298	Bruker AVANCE III 700
3	3D HNCACB	0.6 mM [U-100% 13C; U-100% 15N] Human SSRP1 HMG Domain, 50 mM Sodium phosphate buffer, 50 mM NaCl	90% H2O/10% D2O	50 mM NaCl mM	6.9	1 atm	298	Bruker AVANCE III 700
4	3D CBCA(CO)NH	0.6 mM [U-100% 13C; U-100% 15N] Human SSRP1 HMG Domain, 50 mM Sodium phosphate buffer, 50 mM NaCl	90% H2O/10% D2O	50 mM NaCl mM	6.9	1 atm	298	Bruker AVANCE III 700
5	3D HBHA(CO)NH	0.6 mM [U-100% 13C; U-100% 15N] Human SSRP1 HMG Domain, 50 mM Sodium phosphate buffer, 50 mM NaCl	90% H2O/10% D2O	50 mM NaCl mM	6.9	1 atm	298	Bruker AVANCE III 700
6	3D H(CCO)NH	0.6 mM [U-100% 13C; U-100% 15N] Human SSRP1 HMG Domain, 50 mM Sodium phosphate buffer, 50 mM NaCl	90% H2O/10% D2O	50 mM NaCl mM	6.9	1 atm	298	Bruker AVANCE III 700
7	3D CCCH-TOCSY	0.6 mM [U-100% 13C; U-100% 15N] Human SSRP1 HMG Domain, 50 mM Sodium phosphate buffer, 50 mM NaCl	90% H2O/10% D2O	50 mM NaCl mM	6.9	1 atm	298	Bruker AVANCE III 700
8	3D HNCO	0.6 mM [U-100% 13C; U-100% 15N] Human SSRP1 HMG Domain, 50 mM Sodium phosphate buffer, 50 mM NaCl	90% H2O/10% D2O	50 mM NaCl mM	6.9	1 atm	298	Bruker AVANCE III 700
9	3D HCACO	0.6 mM [U-100% 13C; U-100% 15N] Human SSRP1 HMG Domain, 50 mM Sodium phosphate buffer, 50 mM NaCl	90% H2O/10% D2O	50 mM NaCl mM	6.9	1 atm	298	Bruker AVANCE III 700
10	3D 1H-15N NOESY	0.6 mM [U-100% 13C; U-100% 15N] Human SSRP1 HMG Domain, 50 mM Sodium phosphate buffer, 50 mM NaCl	90% H2O/10% D2O	50 mM NaCl mM	6.9	1 atm	298	Bruker AVANCE III 700
11	3D 1H-13C NOESY	0.6 mM [U-100% 13C; U-100% 15N] Human SSRP1 HMG Domain, 50 mM Sodium phosphate buffer, 50 mM NaCl	90% H2O/10% D2O	50 mM NaCl mM	6.9	1 atm	298	Bruker AVANCE III 700

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

NMR Refinement
Method	Details	Software
simulated annealing		X-PLOR NIH

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	200
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	TopSpin		Bruker Biospin
2	data analysis	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
3	data analysis	NMRDraw		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
4	data analysis	Sparky		Goddard
5	chemical shift assignment	Sparky		Goddard
6	data analysis	TALOS		Cornilescu, Delaglio and Bax
7	structure calculation	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
8	refinement	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore

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.