7CG1

Solution structure of the sensor domain of the anti-sigma factor RsgI4 in Pseudobacteroides cellulosolvens

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1 mM [U-13C; U-15N] the sensor domain of RsgI4, 50 mM sodium acetate, 0.02 % w/v sodium azide, 0.01 % w/v DSS	90% H2O/10% D2O	50 mM	5	1 atm	298	Bruker AVANCE III 600
2	2D 1H-13C HSQC aliphatic	1 mM [U-13C; U-15N] the sensor domain of RsgI4, 50 mM sodium acetate, 0.02 % w/v sodium azide, 0.01 % w/v DSS	90% H2O/10% D2O	50 mM	5	1 atm	298	Bruker AVANCE III 600
3	2D 1H-13C HSQC aromatic	1 mM [U-13C; U-15N] the sensor domain of RsgI4, 50 mM sodium acetate, 0.02 % w/v sodium azide, 0.01 % w/v DSS	90% H2O/10% D2O	50 mM	5	1 atm	298	Bruker AVANCE III 600
4	3D HNCACB	1 mM [U-13C; U-15N] the sensor domain of RsgI4, 50 mM sodium acetate, 0.02 % w/v sodium azide, 0.01 % w/v DSS	90% H2O/10% D2O	50 mM	5	1 atm	298	Bruker AVANCE III 600
5	3D CBCA(CO)NH	1 mM [U-13C; U-15N] the sensor domain of RsgI4, 50 mM sodium acetate, 0.02 % w/v sodium azide, 0.01 % w/v DSS	90% H2O/10% D2O	50 mM	5	1 atm	298	Bruker AVANCE III 600
6	3D HNCO	1 mM [U-13C; U-15N] the sensor domain of RsgI4, 50 mM sodium acetate, 0.02 % w/v sodium azide, 0.01 % w/v DSS	90% H2O/10% D2O	50 mM	5	1 atm	298	Bruker AVANCE III 600
7	3D HN(CA)CO	1 mM [U-13C; U-15N] the sensor domain of RsgI4, 50 mM sodium acetate, 0.02 % w/v sodium azide, 0.01 % w/v DSS	90% H2O/10% D2O	50 mM	5	1 atm	298	Bruker AVANCE III 600
8	3D HBHA(CO)NH	1 mM [U-13C; U-15N] the sensor domain of RsgI4, 50 mM sodium acetate, 0.02 % w/v sodium azide, 0.01 % w/v DSS	90% H2O/10% D2O	50 mM	5	1 atm	298	Bruker AVANCE III 600
9	3D HBHANH	1 mM [U-13C; U-15N] the sensor domain of RsgI4, 50 mM sodium acetate, 0.02 % w/v sodium azide, 0.01 % w/v DSS	90% H2O/10% D2O	50 mM	5	1 atm	298	Bruker AVANCE III 600
10	3D HCCH-TOCSY	1 mM [U-13C; U-15N] the sensor domain of RsgI4, 50 mM sodium acetate, 0.02 % w/v sodium azide, 0.01 % w/v DSS	90% H2O/10% D2O	50 mM	5	1 atm	298	Bruker AVANCE III 600
11	3D HCCH-TOCSY	1 mM [U-13C; U-15N] the sensor domain of RsgI4, 50 mM sodium acetate, 0.02 % w/v sodium azide, 0.01 % w/v DSS	90% H2O/10% D2O	50 mM	5	1 atm	298	Bruker AVANCE III 600
12	3D 1H-15N NOESY	1 mM [U-13C; U-15N] the sensor domain of RsgI4, 50 mM sodium acetate, 0.02 % w/v sodium azide, 0.01 % w/v DSS	90% H2O/10% D2O	50 mM	5	1 atm	298	Bruker AVANCE III 600
13	3D 1H-13C NOESY aliphatic	1 mM [U-13C; U-15N] the sensor domain of RsgI4, 50 mM sodium acetate, 0.02 % w/v sodium azide, 0.01 % w/v DSS	90% H2O/10% D2O	50 mM	5	1 atm	298	Bruker AVANCE III 600
14	3D 1H-13C NOESY aromatic	1 mM [U-13C; U-15N] the sensor domain of RsgI4, 50 mM sodium acetate, 0.02 % w/v sodium azide, 0.01 % w/v DSS	90% H2O/10% D2O	50 mM	5	1 atm	298	Bruker AVANCE III 600

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE III	600

NMR Refinement
Method	Details	Software
simulated annealing		CNS

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	TopSpin		Bruker Biospin
2	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
3	data analysis	NMRViewJ		Johnson, One Moon Scientific
4	structure calculation	CYANA		Guntert, Mumenthaler and Wuthrich
5	refinement	CNS		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 R01GM157729.