2L8T

Staphylococcus aureus pathogenicity island 1 protein gp6, an internal scaffold in size determination

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1 mM [U-99% 15N] protein, 10 mM sodium phosphate, 200 mM sodium chloride	90% H2O/10% D2O	200	7.0	ambient	293
2	2D 1H-1H TOCSY	1 mM [U-99% 15N] protein, 10 mM sodium phosphate, 200 mM sodium chloride	90% H2O/10% D2O	200	7.0	ambient	293
3	2D 1H-1H NOESY	1 mM [U-99% 15N] protein, 10 mM sodium phosphate, 200 mM sodium chloride	90% H2O/10% D2O	200	7.0	ambient	293
4	3D HN(COCA)CB	1 mM [U-99% 13C; U-99% 15N] protein, 10 mM sodium phosphate, 200 mM sodium chloride	90% H2O/10% D2O	200	7.0	ambient	293
5	3D HN(CO)CA	1 mM [U-99% 13C; U-99% 15N] protein, 10 mM sodium phosphate, 200 mM sodium chloride	90% H2O/10% D2O	200	7.0	ambient	293
6	3D HNCA	1 mM [U-99% 13C; U-99% 15N] protein, 10 mM sodium phosphate, 200 mM sodium chloride	90% H2O/10% D2O	200	7.0	ambient	293
7	3D HNCACB	1 mM [U-99% 13C; U-99% 15N] protein, 10 mM sodium phosphate, 200 mM sodium chloride	90% H2O/10% D2O	200	7.0	ambient	293

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	Ultrashield Plus	700

NMR Refinement
Method	Details	Software
simulated annealing		NMRView

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	50
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	chemical shift assignment	NMRView		Johnson, One Moon Scientific
2	peak picking	NMRView		Johnson, One Moon Scientific
3	refinement	CYANA		Guntert, Mumenthaler and Wuthrich
4	structure solution	CYANA		Guntert, Mumenthaler and Wuthrich
5	data analysis	ProcheckNMR		Laskowski and MacArthur
6	geometry optimization	TALOS		Cornilescu, Delaglio and Bax
7	collection	TopSpin		Bruker Biospin

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.