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NMR structure of P. aeruginosa protein PA4738: Northeast Structural Genomics Consortium target PaP2

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_13C-separated_NOESY	1 mM U-13C, 15N PA4738, 1.0 M NaCl, 20 mM Tris, pH 7.8	90% H2O/10% D2O	1 Molar NaCl	7.8	ambient	298
2	3D_15N-separated_NOESY	1 mM U-13C, 15N PA4738, 1.0 M NaCl, 20 mM Tris, pH 7.8	90% H2O/10% D2O	1 Molar NaCl	7.8	ambient	298
3	4D_13C-separated_NOESY	1 mM U-13C, 15N PA4738, 1.0 M NaCl, 20 mM Tris, pH 7.8	100% D2O	1 Molar NaCl	7.8	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	800
2	Varian	INOVA	600

NMR Refinement
Method	Details	Software
Molecular Dynamics and Simulated Annealing	NOE distance restraints were determined automatically using AutoStructure (G.T. Montelione & Y.J. Huang) starting from peak-picked NOESY data and chemical shift assignments.	X-PLOR

NMR Ensemble Information
Conformer Selection Criteria	low energy structures with fewest restraint violations
Conformers Calculated Total Number	23
Conformers Submitted Total Number	20
Representative Model	1 (low energy, few violations, close to average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	X-PLOR	NIH-Xplor	Brunger,Clore,Kuszewski,Schwieters, Tjandra
2	data analysis	Sparky	3.106	T.D. Goddard, D.G. Kneller
3	structure solution	AutoStructure	2.1.0	G.T. Montelione, J.Y. Huang
4	data analysis	TALOS	2003	G. Cornilescu, F. Delaglio, A. 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.