2FKI

NMR Structure of Protein yjbR from Escherichia coli; Northeast Structural Genomics Consortium Target ER226

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	[4,3]D GFT, HNNCABCA	U-15N, 13C; 0.02% NaN3, 10mM DTT, 5mM CaCl2, 100mM NaCl, 20mM MES, pH 6.5	5% D2O, 95% H2O.	100 mM	6.5	ambient	298
2	[4,3]D GFT, CABCA(CO)NHN	U-15N, 13C; 0.02% NaN3, 10mM DTT, 5mM CaCl2, 100mM NaCl, 20mM MES, pH 6.5	5% D2O, 95% H2O.	100 mM	6.5	ambient	298
3	[4,3]D GFT ali-HCCH	U-15N, 13C; 0.02% NaN3, 10mM DTT, 5mM CaCl2, 100mM NaCl, 20mM MES, pH 6.5	5% D2O, 95% H2O.	100 mM	6.5	ambient	298
4	[4,3]D GFT aro-HCCH	U-15N, 13C; 0.02% NaN3, 10mM DTT, 5mM CaCl2, 100mM NaCl, 20mM MES, pH 6.5	5% D2O, 95% H2O.	100 mM	6.5	ambient	298
5	[4,3]D GFT, HABCAB(CO)NHN	U-15N, 13C; 0.02% NaN3, 10mM DTT, 5mM CaCl2, 100mM NaCl, 20mM MES, pH 6.5	5% D2O, 95% H2O.	100 mM	6.5	ambient	298
6	SIMULTANEOUS HETERONUCLEAR RESOLVED [1H, 1H]-NOESY	U-15N, 13C; 0.02% NaN3, 10mM DTT, 5mM CaCl2, 100mM NaCl, 20mM MES, pH 6.5	5% D2O, 95% H2O.	100 mM	6.5	ambient	298

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

NMR Refinement
Method	Details	Software
distance geometry simulated annealing molecular dynamics torsion angle dynamics	The structures are based on a total of 2100 restraints.	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)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	NMRPipe	2.5	Bax, A., Delaglio, F.
2	data analysis	XEASY	1.3.13	Wuthrich, K., et al
3	data analysis	DYANA	1.5	Guntert, P., Wuthrich, K.
4	refinement	CYANA	2.1	Guntert, P., et al
5	data analysis	AutoStructure	2.0.0	Montelione, G.T., et al
6	refinement	CNS	1.1	Brunger, A.T. et al

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.