2MHJ

Solution structure of TpsB4 N-terminal POTRA domain from Pseudomonas aeruginosa

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] TpsB4	90% H2O/10% D2O	0.2	7.0	ambient	310
2	2D 1H-13C HSQC aliphatic	1 mM [U-13C; U-15N] TpsB4	100% D2O	0.2	7.0	ambient	310
3	2D 1H-13C HSQC aromatic	1 mM [U-13C; U-15N] TpsB4	100% D2O	0.2	7.0	ambient	310
4	3D CBCA(CO)NH	1 mM [U-13C; U-15N] TpsB4	90% H2O/10% D2O	0.2	7.0	ambient	310
5	3D HNCO	1 mM [U-13C; U-15N] TpsB4	90% H2O/10% D2O	0.2	7.0	ambient	310
6	3D HNCACB	1 mM [U-13C; U-15N] TpsB4	90% H2O/10% D2O	0.2	7.0	ambient	310
7	3D HN(CO)CA	1 mM [U-13C; U-15N] TpsB4	90% H2O/10% D2O	0.2	7.0	ambient	310
8	3D H(CCO)NH	1 mM [U-13C; U-15N] TpsB4	90% H2O/10% D2O	0.2	7.0	ambient	310
9	3D HCCH-TOCSY	1 mM [U-13C; U-15N] TpsB4	100% D2O	0.2	7.0	ambient	310
10	3D 1H-13C NOESY aromatic	1 mM [U-13C; U-15N] TpsB4	100% D2O	0.2	7.0	ambient	310
11	3D 1H-15N NOESY	1 mM [U-13C; U-15N] TpsB4	90% H2O/10% D2O	0.2	7.0	ambient	310
12	3D HBHA(CO)NH	1 mM [U-13C; U-15N] TpsB4	90% H2O/10% D2O	0.2	7.0	ambient	310

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	500
2	Bruker	DRX	600
3	Bruker	DRX	800

NMR Refinement
Method	Details	Software
simulated annealing, torsion angle dynamics		ARIA

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	ARIA	2.1	Linge, O'Donoghue and Nilges
2	refinement	ARIA		Linge, O'Donoghue and Nilges

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.