2L0B

Solution NMR structure of zinc finger domain of E3 ubiquitin-protein ligase praja-1 from Homo sapiens, Northeast Structural Genomics Consortium (NESG) target HR4710B

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.94 mM [U-100% 13C; U-100% 15N] pja1 zinc finger domain	90% H2O/10% D2O	n.a.	7.5	ambient	298
2	2D 1H-13C HSQC	0.82 mM [U-10% 13C; U-100% 15N] pja1 zinc finger domain	90% H2O/10% D2O	n.a.	7.5	ambient	298
3	3D 1H-13C-15N SIMUTANEOUS NOESY	0.94 mM [U-100% 13C; U-100% 15N] pja1 zinc finger domain	90% H2O/10% D2O	n.a.	7.5	ambient	298
4	3D 1H-13C aromatic NOESY	0.94 mM [U-100% 13C; U-100% 15N] pja1 zinc finger domain	90% H2O/10% D2O	n.a.	7.5	ambient	298
5	3D HNCACB	0.94 mM [U-100% 13C; U-100% 15N] pja1 zinc finger domain	90% H2O/10% D2O	n.a.	7.5	ambient	298
6	3D CBCA(CO)NH	0.94 mM [U-100% 13C; U-100% 15N] pja1 zinc finger domain	90% H2O/10% D2O	n.a.	7.5	ambient	298
7	3D C(CO)NH	0.94 mM [U-100% 13C; U-100% 15N] pja1 zinc finger domain	90% H2O/10% D2O	n.a.	7.5	ambient	298
8	3D HNCO	0.94 mM [U-100% 13C; U-100% 15N] pja1 zinc finger domain	90% H2O/10% D2O	n.a.	7.5	ambient	298
9	3D HCCH-TOCSY	0.94 mM [U-100% 13C; U-100% 15N] pja1 zinc finger domain	90% H2O/10% D2O	n.a.	7.5	ambient	298
10	3D HBHA(CO)NH	0.94 mM [U-100% 13C; U-100% 15N] pja1 zinc finger domain	90% H2O/10% D2O	n.a.	7.5	ambient	298

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

NMR Refinement
Method	Details	Software
distance geometry, simulated annealing, molecular dynamics		CNS

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	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
2	geometry optimization	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
3	structure solution	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
4	refinement	CYANA		Guntert, Mumenthaler and Wuthrich
5	geometry optimization	CYANA		Guntert, Mumenthaler and Wuthrich
6	structure solution	CYANA		Guntert, Mumenthaler and Wuthrich
7	refinement	AutoStructure		Huang, Tejero, Powers and Montelione
8	geometry optimization	AutoStructure		Huang, Tejero, Powers and Montelione
9	data analysis	AutoStructure		Huang, Tejero, Powers and Montelione
10	data analysis	TALOS+		Shen, Delaglio and Bax
11	data analysis	XEASY		Bartels et al.
12	peak picking	XEASY		Bartels et al.
13	refinement	XEASY		Bartels et al.
14	chemical shift assignment	AutoAssign		Zimmerman, Moseley, Kulikowski and Montelione
15	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
16	collection	VnmrJ		Varian
17	collection	TopSpin		Bruker Biospin

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.