2KEO

Solution NMR structure of human protein HS00059, cytochrome-b5-like domain of the HERC2 E3 ligase. Northeast structural genomics consortium (NESG) target ht98a

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D HNCO	0.5 mM [U-13C; U-15N] hs00059-1, 10 mM TRIS-2, 300 mM sodium chloride-3, 10 uM ZnSO4-4, 10 mM DTT-5, 0.01 % NaN3-6, 10 mM benzamidine-7	90% H2O/10% D2O	300	7.0	ambient	298
2	3D HNCA	0.5 mM [U-13C; U-15N] hs00059-1, 10 mM TRIS-2, 300 mM sodium chloride-3, 10 uM ZnSO4-4, 10 mM DTT-5, 0.01 % NaN3-6, 10 mM benzamidine-7	90% H2O/10% D2O	300	7.0	ambient	298
3	3D CBCA(CO)NH	0.5 mM [U-13C; U-15N] hs00059-1, 10 mM TRIS-2, 300 mM sodium chloride-3, 10 uM ZnSO4-4, 10 mM DTT-5, 0.01 % NaN3-6, 10 mM benzamidine-7	90% H2O/10% D2O	300	7.0	ambient	298
4	3D HBHA(CO)NH	0.5 mM [U-13C; U-15N] hs00059-1, 10 mM TRIS-2, 300 mM sodium chloride-3, 10 uM ZnSO4-4, 10 mM DTT-5, 0.01 % NaN3-6, 10 mM benzamidine-7	90% H2O/10% D2O	300	7.0	ambient	298
5	3D 1H-15N NOESY	0.5 mM [U-13C; U-15N] hs00059-1, 10 mM TRIS-2, 300 mM sodium chloride-3, 10 uM ZnSO4-4, 10 mM DTT-5, 0.01 % NaN3-6, 10 mM benzamidine-7	90% H2O/10% D2O	300	7.0	ambient	298
6	3D HCCH-TOCSY	0.5 mM [U-13C; U-15N] hs00059-1, 10 mM TRIS-2, 300 mM sodium chloride-3, 10 uM ZnSO4-4, 10 mM DTT-5, 0.01 % NaN3-6, 10 mM benzamidine-7	90% H2O/10% D2O	300	7.0	ambient	298
7	3D HCCH-TOCSY	0.5 mM [U-13C; U-15N] hs00059-1, 10 mM TRIS-2, 300 mM sodium chloride-3, 10 uM ZnSO4-4, 10 mM DTT-5, 0.01 % NaN3-6, 10 mM benzamidine-7	90% H2O/10% D2O	300	7.0	ambient	298
8	3D 1H-13C NOESY	0.5 mM [U-13C; U-15N] hs00059-1, 10 mM TRIS-2, 300 mM sodium chloride-3, 10 uM ZnSO4-4, 10 mM DTT-5, 0.01 % NaN3-6, 10 mM benzamidine-7	90% H2O/10% D2O	300	7.0	ambient	298
9	3D 1H-13C_arom NOESY	0.5 mM [U-13C; U-15N] hs00059-1, 10 mM TRIS-2, 300 mM sodium chloride-3, 10 uM ZnSO4-4, 10 mM DTT-5, 0.01 % NaN3-6, 10 mM benzamidine-7	90% H2O/10% D2O	300	7.0	ambient	298

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

NMR Refinement
Method	Details	Software
restrained molecular dynamics in water bath		NMRPipe

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
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		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
2	peak picking	Sparky		Goddard
3	chemical shift assignment	FMC		Lemak, Steren, Llinas, Arrowsmith
4	data analysis	TALOS		Cornilescu, Delaglio and Bax
5	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read

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.