5OAY

M. tuberculosis [4Fe-4S] protein WhiB1 is a four-helix bundle that forms a NO-sensitive complex with sigmaA and regulates the major virulence factor ESX-1

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D HNCO	25 mM sodium phosphate, 250 mM sodium chloride	90% H2O/10% D2O	300 mM	7.0	1 atm	298	Bruker Avance 800
2	HN(CA)CO	25 mM sodium phosphate, 250 mM sodium chloride	90% H2O/10% D2O	300 mM	7.0	1 atm	298	Bruker Avance 800
3	3D HNCA	25 mM sodium phosphate, 250 mM sodium chloride	90% H2O/10% D2O	300 mM	7.0	1 atm	298	Bruker Avance 800
4	3D HN(CO)CA	25 mM sodium phosphate, 250 mM sodium chloride	90% H2O/10% D2O	300 mM	7.0	1 atm	298	Bruker Avance 800
5	3D HNCACB	25 mM sodium phosphate, 250 mM sodium chloride	90% H2O/10% D2O	300 mM	7.0	1 atm	298	Bruker Avance 800
7	3D CBCA(CO)NH	25 mM sodium phosphate, 250 mM sodium chloride	90% H2O/10% D2O	300 mM	7.0	1 atm	298	Bruker Avance 800
6	HNCA(N)NH	25 mM sodium phosphate, 250 mM sodium chloride	90% H2O/10% D2O	300 mM	7.0	1 atm	298	Bruker Avance 800
9	3D HCCH-TOCSY	25 mM sodium phosphate, 250 mM sodium chloride	90% H2O/10% D2O	300 mM	7.0	1 atm	298	Bruker Avance 800
8	CCH-TOCSY	25 mM sodium phosphate, 250 mM sodium chloride	90% H2O/10% D2O	300 mM	7.0	1 atm	298	Bruker Avance 800
10	HBCB(CGCD)HD	25 mM sodium phosphate, 250 mM sodium chloride	90% H2O/10% D2O	300 mM	7.0	1 atm	298	Bruker Avance 600

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	Avance	800
2	Bruker	Avance	600

NMR Refinement
Method	Details	Software
simulated annealing		CNS

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	62
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure calculation	CNS	1.2	Brunger, Adams, Clore, Gros, Nilges and Read

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.