Experiment: 2LHR

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1.1 mM [U-100% 15N] IsdH linker, 20 mM potassium phosphate, 50 mM potassium chloride, 100 uM AEBSF protease inhibitor, 0.01 % sodium azide, 7 % D2O	93% H2O/7% D2O	140	6.0	ambient	298
2	3D HNCACB	1.3 mM [U-100% 13C; U-100% 15N] IsdH linker, 20 mM potassium phosphate, 50 mM potassium chloride, 100 uM AEBSF protease inhibitor, 0.01 % sodium azide, 7 % D2O	93% H2O/7% D2O	140	6.0	ambient	298
3	3D CBCA(CO)NH	1.3 mM [U-100% 13C; U-100% 15N] IsdH linker, 20 mM potassium phosphate, 50 mM potassium chloride, 100 uM AEBSF protease inhibitor, 0.01 % sodium azide, 7 % D2O	93% H2O/7% D2O	140	6.0	ambient	298
4	3D HN(CA)CO	1.3 mM [U-100% 13C; U-100% 15N] IsdH linker, 20 mM potassium phosphate, 50 mM potassium chloride, 100 uM AEBSF protease inhibitor, 0.01 % sodium azide, 7 % D2O	93% H2O/7% D2O	140	6.0	ambient	298
5	3D HNCO	1.3 mM [U-100% 13C; U-100% 15N] IsdH linker, 20 mM potassium phosphate, 50 mM potassium chloride, 100 uM AEBSF protease inhibitor, 0.01 % sodium azide, 7 % D2O	93% H2O/7% D2O	140	6.0	ambient	298
6	3D CC(CO)NH	1.3 mM [U-100% 13C; U-100% 15N] IsdH linker, 20 mM potassium phosphate, 50 mM potassium chloride, 100 uM AEBSF protease inhibitor, 0.01 % sodium azide, 7 % D2O	93% H2O/7% D2O	140	6.0	ambient	298
7	3D HBHA(CO)NH	1.3 mM [U-100% 13C; U-100% 15N] IsdH linker, 20 mM potassium phosphate, 50 mM potassium chloride, 100 uM AEBSF protease inhibitor, 0.01 % sodium azide, 7 % D2O	93% H2O/7% D2O	140	6.0	ambient	298
8	3D HNHA	1.1 mM [U-100% 15N] IsdH linker, 20 mM potassium phosphate, 50 mM potassium chloride, 100 uM AEBSF protease inhibitor, 0.01 % sodium azide, 7 % D2O	93% H2O/7% D2O	140	6.0	ambient	298
9	3D HNHB	1.1 mM [U-100% 15N] IsdH linker, 20 mM potassium phosphate, 50 mM potassium chloride, 100 uM AEBSF protease inhibitor, 0.01 % sodium azide, 7 % D2O	93% H2O/7% D2O	140	6.0	ambient	298
10	3D HCCH-TOCSY	1.3 mM [U-100% 13C; U-100% 15N] IsdH linker, 20 mM potassium phosphate, 50 mM potassium chloride, 100 uM AEBSF protease inhibitor, 0.01 % sodium azide, 7 % D2O	93% H2O/7% D2O	140	6.0	ambient	298
11	3D 1H-15N TOCSY	1.1 mM [U-100% 15N] IsdH linker, 20 mM potassium phosphate, 50 mM potassium chloride, 100 uM AEBSF protease inhibitor, 0.01 % sodium azide, 7 % D2O	93% H2O/7% D2O	140	6.0	ambient	298
12	3D HCCH-COSY	1.3 mM [U-100% 13C; U-100% 15N] IsdH linker, 20 mM potassium phosphate, 50 mM potassium chloride, 100 uM AEBSF protease inhibitor, 0.01 % sodium azide, 7 % D2O	93% H2O/7% D2O	140	6.0	ambient	298
13	3D HCCH-TOCSY	1.3 mM [U-100% 13C; U-100% 15N] IsdH linker, 20 mM potassium phosphate, 50 mM potassium chloride, 100 uM AEBSF protease inhibitor, 0.01 % sodium azide, 100 % D2O	100% D2O	140	6.0	ambient	298
14	3D 1H-15N NOESY	1.1 mM [U-100% 15N] IsdH linker, 20 mM potassium phosphate, 50 mM potassium chloride, 100 uM AEBSF protease inhibitor, 0.01 % sodium azide, 7 % D2O	93% H2O/7% D2O	140	6.0	ambient	298
15	3D 1H-13C NOESY	1.3 mM [U-100% 13C; U-100% 15N] IsdH linker, 20 mM potassium phosphate, 50 mM potassium chloride, 100 uM AEBSF protease inhibitor, 0.01 % sodium azide, 7 % D2O	93% H2O/7% D2O	140	6.0	ambient	298
16	3D 1H-13C NOESY	1.3 mM [U-100% 13C; U-100% 15N] IsdH linker, 20 mM potassium phosphate, 50 mM potassium chloride, 100 uM AEBSF protease inhibitor, 0.01 % sodium azide, 100 % D2O	100% D2O	140	6.0	ambient	298
17	2D 1H-13C HSQC	1.3 mM [U-100% 13C; U-100% 15N] IsdH linker, 20 mM potassium phosphate, 50 mM potassium chloride, 100 uM AEBSF protease inhibitor, 0.01 % sodium azide, 7 % D2O	93% H2O/7% D2O	140	6.0	ambient	298
18	2D 1H-13C HSQC	1.3 mM [U-100% 13C; U-100% 15N] IsdH linker, 20 mM potassium phosphate, 50 mM potassium chloride, 100 uM AEBSF protease inhibitor, 0.01 % sodium azide, 100 % D2O	100% D2O	140	6.0	ambient	298
19	3D 1H-13C NOESY aromatic	1.3 mM [U-100% 13C; U-100% 15N] IsdH linker, 20 mM potassium phosphate, 50 mM potassium chloride, 100 uM AEBSF protease inhibitor, 0.01 % sodium azide, 100 % D2O	100% D2O	140	6.0	ambient	298
20	2D CB(CGCD)HD	1.3 mM [U-100% 13C; U-100% 15N] IsdH linker, 20 mM potassium phosphate, 50 mM potassium chloride, 100 uM AEBSF protease inhibitor, 0.01 % sodium azide, 100 % D2O	100% D2O	140	6.0	ambient	298
21	2D CB(CGCD)HE	1.3 mM [U-100% 13C; U-100% 15N] IsdH linker, 20 mM potassium phosphate, 50 mM potassium chloride, 100 uM AEBSF protease inhibitor, 0.01 % sodium azide, 100 % D2O	100% D2O	140	6.0	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	500
2	Bruker	AVANCE	600
3	Bruker	AVANCE	800

NMR Refinement
Method	Details	Software
simulated annealing		PIPP

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

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	peak picking	PIPP		Garrett
2	refinement	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
3	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
4	processing	NMRDraw		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
5	chemical shift assignment	UNIO		Herrmann, Guntert and Wuthrich
6	geometry optimization	ProcheckNMR		Laskowski and MacArthur
7	geometry optimization	TALOS		Cornilescu, Delaglio and Bax
8	collection	XwinNMR		Bruker Biospin
9	chemical shift assignment	CARA		Keller

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 R01GM157729.

2LHR | pdb_00002lhr

Solution structure of Staphylococcus aureus IsdH linker domain

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Solution structure of Staphylococcus aureus IsdH linker domain

2LHR | pdb_00002lhr