2HG6

Solution NMR Structure of Protein PA1123 from Pseudomonas aeruginosa. Northeast Structural Genomics Consortium Target PaT4; Ontario Centre for Structural Proteomics Target PA1123.

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D N15/13C time shared NOESY	1mM Protein, U-15N,13C; 10 mM Phosphate Buffer;400mM NaCl;10mM DTT; 0.01% NaN3; 1mM Benzamidine; 1X protease; inhibitor cocktail; 95% H2O+5% D2O	95% H2O/5% D2O	400 mM NaCl, 10 mM Phosphate	6.5	ambient	300
2	3D_13C-separated_NOESY	Phosphate Buffer;400mM NaCl;10mM DTT; 0.01% NaN3; 1mM Benzamidine; 1X protease inhibitor cocktail; 100% D2O	100% D2O	400 mM NaCl, 10 mM Phosphate	6.5	ambient	300
3	4D_13C-separated_NOESY	Phosphate Buffer;400mM NaCl;10mM DTT; 0.01% NaN3; 1mM Benzamidine; 1X protease inhibitor cocktail; 100% D2O	100% D2O	400 mM NaCl, 10 mM Phosphate	6.5	ambient	300

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	600
2	Bruker	AVANCE	600

NMR Refinement
Method	Details	Software
simulated annealing	1887 NOE distance constraints 22 Hydrogen bond constraints 122 Angle restraints	NMRPipe

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

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	NMRPipe	2.3	Delaglio, F. etal
2	data analysis	Sparky	3.106	Goddar, T.D. and Kneller, D.G. UCSF
3	structure solution	CYANA	2.1	Gunter, P.
4	refinement	CNS	1.1	Brunger, A.T. etal

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.