2GPF

Solution NMR Structure of Protein PA22412 from Pseudomonas aeruginosa. Northeast Structural Genomics Consortium Target PaT86, Ontario Centre for Structural Proteomics Target PA2412.

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_15N-separated_NOESY	0.6mM pa2412, U-15N,13C, 450 mM NaCl, 10 mM MOPS, 1 mM Benzamidine, 10 mM DTT, 10 mM ZnSO4, 0.01% NAN3, 95% H2O, 5% D2O	95% H2O/5% D2O	450 mM NaCl	6.5	ambient	298
2	3D_13C-separated_NOESY	0.6mM pa2412, U-15N,13C, 450 mM NaCl, 10 mM MOPS, 1 mM Benzamidine, 10 mM DTT, 10 mM ZnSO4, 0.01% NAN3, 95% H2O, 5% D2O	95% H2O/5% D2O	450 mM NaCl	6.5	ambient	298
3	J modulated HSQC for RDC	0.6mM pa2412, U-15N,13C, 450 mM NaCl, 10 mM MOPS, 1 mM Benzamidine, 10 mM DTT, 10 mM ZnSO4, 0.01% NAN3, 95% H2O, 5% D2O	95% H2O/5% D2O	450 mM NaCl	6.5	ambient	298

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

NMR Refinement
Method	Details	Software
molecular dynamics, simulated annealing	1483 NOE-derived distances constraints, 78 dihedral angle restraints, 40 RDC restraints	NMRPipe

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	200
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	NMRPipe	2.3	Delaglio, F.
2	data analysis	Sparky	3.1	Goddard, T.D.
3	structure solution	CNS	1.1	Brunger, A.T.
4	refinement	CNS	1.1	Brunger, A.T.

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.