2K6X

Autoregulation of a Group 1 Bacterial Sigma Factor Involves the Formation of a Region 1.1- Induced Compacted Structure

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	300-800 uM [U-100% 15N] sigma1.1, 300-800 uM [U-100% 13C; U-100% 15N] sigma1.1	90% H2O/10% D2O	100	6.5	ambient	298
2	2D 1H-13C HSQC	300-800 uM [U-100% 15N] sigma1.1, 300-800 uM [U-100% 13C; U-100% 15N] sigma1.1	90% H2O/10% D2O	100	6.5	ambient	298
3	3D HNCO	300-800 uM [U-100% 15N] sigma1.1, 300-800 uM [U-100% 13C; U-100% 15N] sigma1.1	90% H2O/10% D2O	100	6.5	ambient	298
4	3D CBCA(CO)NH	300-800 uM [U-100% 15N] sigma1.1, 300-800 uM [U-100% 13C; U-100% 15N] sigma1.1	90% H2O/10% D2O	100	6.5	ambient	298
5	3D HNCACB	300-800 uM [U-100% 15N] sigma1.1, 300-800 uM [U-100% 13C; U-100% 15N] sigma1.1	90% H2O/10% D2O	100	6.5	ambient	298
6	3D H(CCO)NH	300-800 uM [U-100% 15N] sigma1.1, 300-800 uM [U-100% 13C; U-100% 15N] sigma1.1	90% H2O/10% D2O	100	6.5	ambient	298
7	3D HBHA(CO)NH	300-800 uM [U-100% 15N] sigma1.1, 300-800 uM [U-100% 13C; U-100% 15N] sigma1.1	90% H2O/10% D2O	100	6.5	ambient	298
8	3D C(CO)NH	300-800 uM [U-100% 15N] sigma1.1, 300-800 uM [U-100% 13C; U-100% 15N] sigma1.1	90% H2O/10% D2O	100	6.5	ambient	298
9	3D HCCH-TOCSY	300-800 uM [U-100% 15N] sigma1.1, 300-800 uM [U-100% 13C; U-100% 15N] sigma1.1	90% H2O/10% D2O	100	6.5	ambient	298
10	3D 1H-15N NOESY	300-800 uM [U-100% 15N] sigma1.1, 300-800 uM [U-100% 13C; U-100% 15N] sigma1.1	90% H2O/10% D2O	100	6.5	ambient	298
11	3D 1H-13C NOESY	300-800 uM [U-100% 15N] sigma1.1, 300-800 uM [U-100% 13C; U-100% 15N] sigma1.1	90% H2O/10% D2O	100	6.5	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	600
2	Bruker	AVANCE	700
3	Bruker	AVANCE	800

NMR Refinement
Method	Details	Software
DGSA-distance geometry simulated annealing	Used Aria2.1, Intensities were converted into distance restraints using the symmetry ambiguous distance restraints (ADR) protocol	CNS

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	512
Conformers Submitted Total Number	20
Representative Model	1 (fewest violations)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CNS		Brunger A. T. et.al.

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.