9BCH

Solution structure of the hemoglobin receptor HbpA from Corynebacterium diphtheriae

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
2	2D 1H-15N HSQC	0.72 mM [U-100% 13C; U-100% 15N] Hemoglobin receptor HbpA, 50 mM sodium phosphate, 100 mM sodium chloride	90% H2O/10% D2O	100 mM	7.2	1 atm	295	Bruker AVANCE III HD 600
3	2D 1H-13C HSQC aliphatic	0.72 mM [U-100% 13C; U-100% 15N] Hemoglobin receptor HbpA, 50 mM sodium phosphate, 100 mM sodium chloride	100% D2O	100 mM	7.2	1 atm	295	Bruker AVANCE NEO 800
4	2D 1H-13C HSQC aromatic	0.72 mM [U-100% 13C; U-100% 15N] Hemoglobin receptor HbpA, 50 mM sodium phosphate, 100 mM sodium chloride	100% D2O	100 mM	7.2	1 atm	295	Bruker AVANCE NEO 800
1	3D HNCO	0.72 mM [U-100% 13C; U-100% 15N] Hemoglobin receptor HbpA, 50 mM sodium phosphate, 100 mM sodium chloride	90% H2O/10% D2O	100 mM	7.2	1 atm	295	Bruker AVANCE III HD 600
5	3D HNCA	0.72 mM [U-100% 13C; U-100% 15N] Hemoglobin receptor HbpA, 50 mM sodium phosphate, 100 mM sodium chloride	90% H2O/10% D2O	100 mM	7.2	1 atm	295	Bruker AVANCE III HD 600
10	3D HN(CO)CA	0.72 mM [U-100% 13C; U-100% 15N] Hemoglobin receptor HbpA, 50 mM sodium phosphate, 100 mM sodium chloride	90% H2O/10% D2O	100 mM	7.2	1 atm	295	Bruker AVANCE III HD 600
9	3D HNCACB	0.72 mM [U-100% 13C; U-100% 15N] Hemoglobin receptor HbpA, 50 mM sodium phosphate, 100 mM sodium chloride	90% H2O/10% D2O	100 mM	7.2	1 atm	295	Bruker AVANCE III HD 600
8	3D CBCA(CO)NH	0.72 mM [U-100% 13C; U-100% 15N] Hemoglobin receptor HbpA, 50 mM sodium phosphate, 100 mM sodium chloride	90% H2O/10% D2O	100 mM	7.2	1 atm	295	Bruker AVANCE III HD 600
7	3D HCCH-COSY	0.72 mM [U-100% 13C; U-100% 15N] Hemoglobin receptor HbpA, 50 mM sodium phosphate, 100 mM sodium chloride	100% D2O	100 mM	7.2	1 atm	295	Bruker AVANCE NEO 800
6	3D HCCH-TOCSY	0.72 mM [U-100% 13C; U-100% 15N] Hemoglobin receptor HbpA, 50 mM sodium phosphate, 100 mM sodium chloride	100% D2O	100 mM	7.2	1 atm	295	Bruker AVANCE NEO 800
14	3D H(CCO)NH	0.72 mM [U-100% 13C; U-100% 15N] Hemoglobin receptor HbpA, 50 mM sodium phosphate, 100 mM sodium chloride	90% H2O/10% D2O	100 mM	7.2	1 atm	295	Bruker AVANCE DRX 500
13	3D 1H-15N TOCSY	0.72 mM [U-100% 13C; U-100% 15N] Hemoglobin receptor HbpA, 50 mM sodium phosphate, 100 mM sodium chloride	90% H2O/10% D2O	100 mM	7.2	1 atm	295	Bruker AVANCE DRX 500
12	3D 1H-13C NOESY aliphatic	0.72 mM [U-100% 13C; U-100% 15N] Hemoglobin receptor HbpA, 50 mM sodium phosphate, 100 mM sodium chloride	90% H2O/10% D2O	100 mM	7.2	1 atm	295	Bruker AVANCE III HD 600
11	3D 1H-13C NOESY aliphatic	0.72 mM [U-100% 13C; U-100% 15N] Hemoglobin receptor HbpA, 50 mM sodium phosphate, 100 mM sodium chloride	100% D2O	100 mM	7.2	1 atm	295	Bruker AVANCE NEO 800
15	3D 1H-13C NOESY aromatic	0.72 mM [U-100% 13C; U-100% 15N] Hemoglobin receptor HbpA, 50 mM sodium phosphate, 100 mM sodium chloride	100% D2O	100 mM	7.2	1 atm	295	Bruker AVANCE NEO 800
16	3D 1H-15N NOESY	0.72 mM [U-100% 13C; U-100% 15N] Hemoglobin receptor HbpA, 50 mM sodium phosphate, 100 mM sodium chloride	90% H2O/10% D2O	100 mM	7.2	1 atm	295	Bruker AVANCE III HD 600
17	3D HBHA(CO)NH	0.72 mM [U-100% 13C; U-100% 15N] Hemoglobin receptor HbpA, 50 mM sodium phosphate, 100 mM sodium chloride	90% H2O/10% D2O	100 mM	7.2	1 atm	295	Bruker AVANCE III HD 600

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE III HD	600
2	Bruker	AVANCE NEO	800
3	Bruker	AVANCE DRX	500

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	chemical shift assignment	CARA	1.9.1.7	Keller and Wuthrich
2	structure calculation	X-PLOR NIH	3.6	Schwieters, Kuszewski, Tjandra and Clore
3	refinement	X-PLOR NIH	3.6	Schwieters, Kuszewski, Tjandra and Clore
5	peak picking	Xipp	1.21.7	Dan Garrett
6	chemical shift assignment	Xipp	1.21.7	Dan Garrett
4	structure calculation	UNIO	10	Torsten Herrmann
7	collection	TopSpin		Bruker Biospin
8	processing	NMRPipe	11.1	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
9	data analysis	NMRFAM-SPARKY		National Magnetic Resonance Facility at Madison (Wisconsin)
10	geometry optimization	TALOS-N		Cornilescu, Delaglio and Bax
11	geometry optimization	PROCHECK / PROCHECK-NMR		Laskowski, MacArthur, Smith, Jones, Hutchinson, Morris, Moss and Thornton

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.