2KGW

Solution Structure of the carboxy-terminal domain of OmpATb, a pore forming protein from Mycobacterium tuberculosis

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-1H NOESY	50 mM sodium phosphate	90% H2O/10% D2O	100	6.0	ambient	300
2	2D 1H-15N HSQC	50 mM sodium phosphate	90% H2O/10% D2O	100	6.0	ambient	300
3	3D 1H-15N NOESY	50 mM sodium phosphate	90% H2O/10% D2O	100	6.0	ambient	300
4	3D HNCA	50 mM sodium phosphate	90% H2O/10% D2O	100	6.0	ambient	300
5	3D CBCA(CO)NH	50 mM sodium phosphate	90% H2O/10% D2O	100	6.0	ambient	300
6	3D HNCO	50 mM sodium phosphate	90% H2O/10% D2O	100	6.0	ambient	300
7	3D HCACO	50 mM sodium phosphate	90% H2O/10% D2O	100	6.0	ambient	300
8	2D 1H-15N HSQC	50 mM sodium phosphate	90% H2O/10% D2O	100	6.0	ambient	300
9	2D 1H-1H NOESY	50 mM sodium phosphate	90% H2O/10% D2O	100	3.5	ambient	300
10	3D 1H-15N NOESY	50 mM sodium phosphate	90% H2O/10% D2O	100	6.0	ambient	300

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	Avance	600
2	Bruker	Avance	500

NMR Refinement
Method	Details	Software
DGSA-distance geometry simulated annealing, minimization	Cyana, Amber	AMBER

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	200
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	AMBER	8	Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm
2	structure solution	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
3	processing	GIFA	4	Delsuc
4	collection	xwinnmr		Bruker Biospin

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.