Experiment: 2RV8

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	50.0 mM sodium phosphate-1, 300.0 mM sodium chloride-2, 0.01 % sodium azide-3, 1.0 mM [U-100% 13C; U-100% 15N] PhoPC-4	93% H2O/7% D2O	350	6.5	ambient	298
2	2D 1H-13C HSQC aliphatic	50.0 mM sodium phosphate-5, 300.0 mM sodium chloride-6, 0.01 % sodium azide-7, 1.0 mM [U-100% 13C; U-100% 15N] PhoPC-8	100% D2O	350	6.5	ambient	298
3	2D 1H-13C HSQC aromatic	50.0 mM sodium phosphate-5, 300.0 mM sodium chloride-6, 0.01 % sodium azide-7, 1.0 mM [U-100% 13C; U-100% 15N] PhoPC-8	100% D2O	350	6.5	ambient	298
4	3D HNCO	50.0 mM sodium phosphate-1, 300.0 mM sodium chloride-2, 0.01 % sodium azide-3, 1.0 mM [U-100% 13C; U-100% 15N] PhoPC-4	93% H2O/7% D2O	350	6.5	ambient	298
5	3D HNCACB	50.0 mM sodium phosphate-1, 300.0 mM sodium chloride-2, 0.01 % sodium azide-3, 1.0 mM [U-100% 13C; U-100% 15N] PhoPC-4	93% H2O/7% D2O	350	6.5	ambient	298
6	3D CBCA(CO)NH	50.0 mM sodium phosphate-1, 300.0 mM sodium chloride-2, 0.01 % sodium azide-3, 1.0 mM [U-100% 13C; U-100% 15N] PhoPC-4	93% H2O/7% D2O	350	6.5	ambient	298
7	3D HBHA(CO)NH	50.0 mM sodium phosphate-1, 300.0 mM sodium chloride-2, 0.01 % sodium azide-3, 1.0 mM [U-100% 13C; U-100% 15N] PhoPC-4	93% H2O/7% D2O	350	6.5	ambient	298
8	3D HNHA	50.0 mM sodium phosphate-1, 300.0 mM sodium chloride-2, 0.01 % sodium azide-3, 1.0 mM [U-100% 13C; U-100% 15N] PhoPC-4	93% H2O/7% D2O	350	6.5	ambient	298
9	3D 1H-15N NOESY	50.0 mM sodium phosphate-1, 300.0 mM sodium chloride-2, 0.01 % sodium azide-3, 1.0 mM [U-100% 13C; U-100% 15N] PhoPC-4	93% H2O/7% D2O	350	6.5	ambient	298
10	3D 1H-15N TOCSY	50.0 mM sodium phosphate-1, 300.0 mM sodium chloride-2, 0.01 % sodium azide-3, 1.0 mM [U-100% 13C; U-100% 15N] PhoPC-4	93% H2O/7% D2O	350	6.5	ambient	298
11	3D HNCA	50.0 mM sodium phosphate-1, 300.0 mM sodium chloride-2, 0.01 % sodium azide-3, 1.0 mM [U-100% 13C; U-100% 15N] PhoPC-4	93% H2O/7% D2O	350	6.5	ambient	298
12	3D 1H-13C NOESY aliphatic	50.0 mM sodium phosphate-5, 300.0 mM sodium chloride-6, 0.01 % sodium azide-7, 1.0 mM [U-100% 13C; U-100% 15N] PhoPC-8	100% D2O	350	6.5	ambient	298
13	3D 1H-13C NOESY aromatic	50.0 mM sodium phosphate-5, 300.0 mM sodium chloride-6, 0.01 % sodium azide-7, 1.0 mM [U-100% 13C; U-100% 15N] PhoPC-8	100% D2O	350	6.5	ambient	298
14	3D HCCH-TOCSY	50.0 mM sodium phosphate-5, 300.0 mM sodium chloride-6, 0.01 % sodium azide-7, 1.0 mM [U-100% 13C; U-100% 15N] PhoPC-8	100% D2O	350	6.5	ambient	298
15	3D C(CO)NH	50.0 mM sodium phosphate-1, 300.0 mM sodium chloride-2, 0.01 % sodium azide-3, 1.0 mM [U-100% 13C; U-100% 15N] PhoPC-4	93% H2O/7% D2O	350	6.5	ambient	298
16	3D HCCH-COSY	50.0 mM sodium phosphate-5, 300.0 mM sodium chloride-6, 0.01 % sodium azide-7, 1.0 mM [U-100% 13C; U-100% 15N] PhoPC-8	100% D2O	350	6.5	ambient	298
17	3D HN(CA)CO	50.0 mM sodium phosphate-1, 300.0 mM sodium chloride-2, 0.01 % sodium azide-3, 1.0 mM [U-100% 13C; U-100% 15N] PhoPC-4	93% H2O/7% D2O	350	6.5	ambient	298
18	3D 1H-13C NOESY aliphatic	50.0 mM sodium phosphate-1, 300.0 mM sodium chloride-2, 0.01 % sodium azide-3, 1.0 mM [U-100% 13C; U-100% 15N] PhoPC-4	93% H2O/7% D2O	350	6.5	ambient	298
19	3D HBHANH	50.0 mM sodium phosphate-1, 300.0 mM sodium chloride-2, 0.01 % sodium azide-3, 1.0 mM [U-100% 13C; U-100% 15N] PhoPC-4	93% H2O/7% D2O	350	6.5	ambient	298
20	3D HCCH-TOCSY	50.0 mM sodium phosphate-5, 300.0 mM sodium chloride-6, 0.01 % sodium azide-7, 1.0 mM [U-100% 13C; U-100% 15N] PhoPC-8	100% D2O	350	6.5	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		X-PLOR NIH

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	200
Conformers Submitted Total Number	30
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	X-PLOR NIH	2.25	Schwieters, Kuszewski, Tjandra and Clore
2	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
3	processing	NMRDraw		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
4	peak picking	PIPP		Garrett
5	dihedral angle calculation	TALOS		Cornilescu, Delaglio and Bax
6	statistics	ProcheckNMR		Laskowski and MacArthur
7	data analysis	UNIO		Herrmann
8	peak picking	UNIO		Herrmann
9	structure solution	UNIO		Herrmann
10	data analysis	ATNOS-CANDID		Herrmann, Guntert and Wuthrich
11	peak picking	ATNOS-CANDID		Herrmann, Guntert and Wuthrich
12	chemical shift assignment	CARA		Keller and Wuthrich

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), 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.

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2RV8

Solution Structure of the PhoP DNA-Binding Domain from Mycobacterium tuberculosis