2GZO

NMR structure of UPF0301 PROTEIN SO3346 from Shewanella oneidensis: Northeast Structural Genomics Consortium target SOR39

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	[4,3]D GFT, HNNCABCA	MC2023, 50mM Arginine, 10mM DTT, 50mM Bis Tris pH 6.5, 95% H2O, 5% D2O	95% H2O/5% D2O		6.5	ambient	298
2	[4,3]D GFT, CABCA(CO)NHN	MC2023, 50mM Arginine, 10mM DTT, 50mM Bis Tris pH 6.5, 95% H2O, 5% D2O	95% H2O/5% D2O		6.5	ambient	298
3	[4,3]D GFT ALI-HCCH	MC2023, 50mM Arginine, 10mM DTT, 50mM Bis Tris pH 6.5, 95% H2O, 5% D2O	95% H2O/5% D2O		6.5	ambient	298
4	[4,3]D GFT ARO-HCCH	MC2023, 50mM Arginine, 10mM DTT, 50mM Bis Tris pH 6.5, 95% H2O, 5% D2O	95% H2O/5% D2O		6.5	ambient	298
5	[4,3]D GFT, HABCAB(CO)NHN	MC2023, 50mM Arginine, 10mM DTT, 50mM Bis Tris pH 6.5, 95% H2O, 5% D2O	95% H2O/5% D2O		6.5	ambient	298
6	SIMULTANIOUS HETERONUCLEAR RESOLVED [1H, 1H]-NOESY	MC2023, 50mM Arginine, 10mM DTT, 50mM Bis Tris pH 6.5, 95% H2O, 5% D2O	95% H2O/5% D2O		6.5	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	600
2	Varian	INOVA	750

NMR Refinement
Method	Details	Software
distance geometry, simulated annealing, molecular dynamics, torsion angle dynamics	The structures are based on a total of restraints, 1828 are NOE-derived distance constraints, 126 dihedral angle restraints, 35 distance restraints from hydrogen bonds.	NMRPipe

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

Additional NMR Experimental Information
Details	The structure was determined using triple-resonance NMR spectroscopy.

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	NMRPipe	2.5	Frank Delaglio, et al
2	data analysis	DYANA	1.5	Peter Guntert., et al
3	data analysis	AutoStructure	2.0.0	Huang, Y. J., et al
4	refinement	CYANA	2.1	Peter Guntert., et al
5	refinement	CNS	1.1	A.T.Brunger., et al
6	data analysis	XEASY	1.3.11	Bartels, C., et al

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.