6D10

CS-rosetta determined structures of the C-terminal domain of AlgF from P. aeruginosa

SOLUTION NMR - SOLUTION SCATTERING

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] AlgF, 50 mM potassium phosphate, 2 % v/v glycerol, 10 mM DTT	90% H2O/10% D2O	0.05 M	6.8	1 atm	298	Varian INOVA 500
2	3D HNCO	1 mM [U-13C; U-15N] AlgF, 50 mM potassium phosphate, 2 % v/v glycerol, 10 mM DTT	90% H2O/10% D2O	0.05 M	6.8	1 atm	298	Varian INOVA 500
3	3D HNCA	1 mM [U-13C; U-15N] AlgF, 50 mM potassium phosphate, 2 % v/v glycerol, 10 mM DTT	90% H2O/10% D2O	0.05 M	6.8	1 atm	298	Varian INOVA 500
4	3D HNCACB	1 mM [U-13C; U-15N] AlgF, 50 mM potassium phosphate, 2 % v/v glycerol, 10 mM DTT	90% H2O/10% D2O	0.05 M	6.8	1 atm	298	Varian INOVA 500
5	3D CBCA(CO)NH	1 mM [U-13C; U-15N] AlgF, 50 mM potassium phosphate, 2 % v/v glycerol, 10 mM DTT	90% H2O/10% D2O	0.05 M	6.8	1 atm	298	Varian INOVA 500
10	3D C(CO)NH	1 mM [U-13C; U-15N] AlgF, 50 mM potassium phosphate, 2 % v/v glycerol, 10 mM DTT	90% H2O/10% D2O	0.05 M	6.8	1 atm	298	Varian INOVA 500
9	3D HCCH-TOCSY	1 mM [U-13C; U-15N] AlgF, 50 mM potassium phosphate, 2 % v/v glycerol, 10 mM DTT	90% H2O/10% D2O	0.05 M	6.8	1 atm	298	Varian INOVA 500
8	3D 1H-15N NOESY	1 mM [U-13C; U-15N] AlgF, 50 mM potassium phosphate, 2 % v/v glycerol, 10 mM DTT	90% H2O/10% D2O	0.05 M	6.8	1 atm	298	Varian INOVA 800
7	3D 1H-13C NOESY aliphatic	1 mM [U-13C; U-15N] AlgF, 50 mM potassium phosphate, 2 % v/v glycerol, 10 mM DTT	90% H2O/10% D2O	0.05 M	6.8	1 atm	298	Varian INOVA 800
6	3D 1H-13C NOESY aromatic	1 mM [U-13C; U-15N] AlgF, 50 mM potassium phosphate, 2 % v/v glycerol, 10 mM DTT	90% H2O/10% D2O	0.05 M	6.8	1 atm	298	Varian INOVA 800

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	500
2	Varian	INOVA	800

NMR Refinement
Method	Details	Software
molecular dynamics		CS-ROSETTA

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	3000
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	chemical shift assignment	NMRView		Johnson, One Moon Scientific
2	chemical shift assignment	Analysis		CCPN
3	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
4	data analysis	NMRDraw		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
5	refinement	CS-ROSETTA		Shen, Vernon, Baker and Bax
7	peak picking	NMRView		Johnson, One Moon Scientific
8	peak picking	Analysis		CCPN
9	structure calculation	CS-ROSETTA		Shen, Vernon, Baker and Bax

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.