2KG7

Structure and features of the complex formed by the tuberculosis virulence factors Rv0287 and Rv0288

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.7-1mM [U-98% 15N] Labelled Rv0287. unlabelled Rv0288, Sodium phosphate, NaCl, PMSF, Sodium Azide-1	90% H2O/10% D2O		6.5	ambient	308
2	2D 1H-13C HSQC	0.7-1mM [U-99% 13C] Labelled Rv0287. unlabelled Rv0288, Sodium phosphate, NaCl, PMSF, Sodium Azide-3	100% D2O		6.5	ambient	308
3	2D 1H-1H TOCSY	0.7-1mM Unlabelled Unlabelled Rv0287. unlabelled Rv0288, Sodium phosphate, NaCl, PMSF, Sodium Azide-7	100% D2O		6.5	ambient	308
4	2D 1H-1H NOESY	0.7-1mM Unlabelled Unlabelled Rv0287. unlabelled Rv0288, Sodium phosphate, NaCl, PMSF, Sodium Azide-7	100% D2O		6.5	ambient	308
5	3D 1H-15N NOESY	0.7-1mM [U-98% 15N] Labelled Rv0287. unlabelled Rv0288, Sodium phosphate, NaCl, PMSF, Sodium Azide-1	90% H2O/10% D2O		6.5	ambient	308
6	3D 1H-15N TOCSY	0.7-1mM [U-98% 15N] Labelled Rv0287. unlabelled Rv0288, Sodium phosphate, NaCl, PMSF, Sodium Azide-1	90% H2O/10% D2O		6.5	ambient	308
7	3D HCCH-TOCSY	0.7-1mM [U-99% 13C] Labelled Rv0287. unlabelled Rv0288, Sodium phosphate, NaCl, PMSF, Sodium Azide-3	100% D2O		6.5	ambient	308
8	3D 1H-13C NOESY	0.7-1mM [U-99% 13C] Labelled Rv0287. unlabelled Rv0288, Sodium phosphate, NaCl, PMSF, Sodium Azide-3	100% D2O		6.5	ambient	308
9	3D HNCA	0.7-1mM [U-99% 13C; U-98% 15N] Labelled Rv0287. unlabelled Rv0288, Sodium phosphate, NaCl, PMSF, Sodium Azide-5	90% H2O/10% D2O		6.5	ambient	308
10	3D HNCACB	0.7-1mM [U-99% 13C; U-98% 15N] Labelled Rv0287. unlabelled Rv0288, Sodium phosphate, NaCl, PMSF, Sodium Azide-5	90% H2O/10% D2O		6.5	ambient	308
11	3D CBCA(CO)NH	0.7-1mM [U-99% 13C; U-98% 15N] Labelled Rv0287. unlabelled Rv0288, Sodium phosphate, NaCl, PMSF, Sodium Azide-5	90% H2O/10% D2O		6.5	ambient	308
12	TROSY HNCOCA	0.7-1mM [U-99% 13C; U-98% 15N] Labelled Rv0287. unlabelled Rv0288, Sodium phosphate, NaCl, PMSF, Sodium Azide-5	90% H2O/10% D2O		6.5	ambient	308
13	2D 1H-15N HSQC	0.7-1mM [U-98% 15N] Labelled Rv0288. unlabelled Rv0287, Sodium phosphate, NaCl, PMSF, Sodium Azide-2	90% H2O/10% D2O		6.5	ambient	308
14	2D 1H-13C HSQC	0.7-1mM [U-99% 13C] Labelled Rv0288. unlabelled Rv0287, Sodium phosphate, NaCl, PMSF, Sodium Azide-4	100% D2O		6.5	ambient	308
15	3D 1H-15N NOESY	0.7-1mM [U-98% 15N] Labelled Rv0288. unlabelled Rv0287, Sodium phosphate, NaCl, PMSF, Sodium Azide-2	90% H2O/10% D2O		6.5	ambient	308
16	3D 1H-15N TOCSY	0.7-1mM [U-98% 15N] Labelled Rv0288. unlabelled Rv0287, Sodium phosphate, NaCl, PMSF, Sodium Azide-2	90% H2O/10% D2O		6.5	ambient	308
17	3D HCCH-COSY	0.7-1mM [U-99% 13C] Labelled Rv0288. unlabelled Rv0287, Sodium phosphate, NaCl, PMSF, Sodium Azide-4	100% D2O		6.5	ambient	308
18	3D 1H-13C NOESY	0.7-1mM [U-99% 13C] Labelled Rv0288. unlabelled Rv0287, Sodium phosphate, NaCl, PMSF, Sodium Azide-4	100% D2O		6.5	ambient	308
19	3D HNCA	0.7-1mM [U-99% 13C; U-98% 15N] Labelled Rv0288. unlabelled Rv0287, Sodium phosphate, NaCl, PMSF, Sodium Azide-6	90% H2O/10% D2O		6.5	ambient	308
20	3D HNCACB	0.7-1mM [U-99% 13C; U-98% 15N] Labelled Rv0288. unlabelled Rv0287, Sodium phosphate, NaCl, PMSF, Sodium Azide-6	90% H2O/10% D2O		6.5	ambient	308
21	3D CBCA(CO)NH	0.7-1mM [U-99% 13C; U-98% 15N] Labelled Rv0288. unlabelled Rv0287, Sodium phosphate, NaCl, PMSF, Sodium Azide-6	90% H2O/10% D2O		6.5	ambient	308
22	TROSY HNCOCA	0.7-1mM [U-99% 13C; U-98% 15N] Labelled Rv0288. unlabelled Rv0287, Sodium phosphate, NaCl, PMSF, Sodium Azide-6	90% H2O/10% D2O		6.5	ambient	308

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

NMR Refinement
Method	Details	Software
simulated annealing		TopSpin

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations
Conformers Calculated Total Number	100
Conformers Submitted Total Number	30
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	TopSpin	Bruker Topspin 2.0	Bruker Biospin
2	processing	TopSpin	Bruker Topspin 2.0	Bruker Biospin
3	chemical shift assignment	Sparky	3.110	Goddard
4	peak picking	Sparky	3.110	Goddard
5	data analysis	ProcheckNMR		Laskowski, MacArthur
6	structure solution	CYANA		Guntert, Mumenthaler, Wuthrich
7	refinement	CYANA		Guntert, Mumenthaler, 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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2KG7

Structure and features of the complex formed by the tuberculosis virulence factors Rv0287 and Rv0288