2HFD

NMR structure of protein Hydrogenase-1 operon protein hyaE from Escherichia coli: Northeast Structural Genomics Consortium Target ER415

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D HNCACB	0.6mM Protein Hydrogenase-1 Operon Protein hyaE; 0.02% NaN3, 100mM DTT, 5mM CaCl2, 100mM NaCl, 20mM MES, 95% H2O, 5% D2O	95% H2O/5% D2O	100	6.5	ambient	298
2	3D CBCA(CO)NH	0.6mM Protein Hydrogenase-1 Operon Protein hyaE; 0.02% NaN3, 100mM DTT, 5mM CaCl2, 100mM NaCl, 20mM MES, 95% H2O, 5% D2O	95% H2O/5% D2O	100	6.5	ambient	298
3	3D HBHA(CO)NH	0.6mM Protein Hydrogenase-1 Operon Protein hyaE; 0.02% NaN3, 100mM DTT, 5mM CaCl2, 100mM NaCl, 20mM MES, 95% H2O, 5% D2O	95% H2O/5% D2O	100	6.5	ambient	298
4	3D HCCH-COSY	0.6mM Protein Hydrogenase-1 Operon Protein hyaE; 0.02% NaN3, 100mM DTT, 5mM CaCl2, 100mM NaCl, 20mM MES, 95% H2O, 5% D2O	95% H2O/5% D2O	100	6.5	ambient	298
5	3D_13C-separated_NOESY	0.6mM Protein Hydrogenase-1 Operon Protein hyaE; 0.02% NaN3, 100mM DTT, 5mM CaCl2, 100mM NaCl, 20mM MES, 95% H2O, 5% D2O	95% H2O/5% D2O	100	6.5	ambient	298
6	3D_15N-separated_NOESY	0.6mM Protein Hydrogenase-1 Operon Protein hyaE; 0.02% NaN3, 100mM DTT, 5mM CaCl2, 100mM NaCl, 20mM MES, 95% H2O, 5% D2O	95% H2O/5% D2O	100	6.5	ambient	298
7	3D aro NOESY	0.6mM Protein Hydrogenase-1 Operon Protein hyaE; 0.02% NaN3, 100mM DTT, 5mM CaCl2, 100mM NaCl, 20mM MES, 95% H2O, 5% D2O	95% H2O/5% D2O	100	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	The structures are based on a total of 1996 restraints, 1523 are NOE-derived distance constraints, 473 dihedral angle restraints,	NMRPipe

NMR Ensemble Information
Conformer Selection Criteria	target function
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	2004.061.12.44	Delaglio et al
2	data analysis	DYANA	1.5	GUNTERT et al
3	refinement	CYANA	2.1	GUNTERT et al
4	data analysis	AutoStructure	2.0.0	HUANG et al
5	data analysis	CYANA	1.5	GUNTERT et al
6	refinement	CNS	1.1	BRUNGER 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.