2JSP

The prokaryotic Cys2His2 zinc finger adopts a novel fold as revealed by the NMR structure of A. tumefaciens Ros DNA binding domain

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1 mM [U-100% 15N] Ros87	90% H2O/10% D2O	0.2	6.8	ambient	298
2	2D 1H-15N HSQC	1 mM [U-100% 15N] Ros87	90% H2O/10% D2O	0.2	6.8	ambient	298
3	2D 1H-13C HSQC	1 mM [U-100% 13C; U-100% 15N] Ros87	90% H2O/10% D2O	0.2	6.8	ambient	298
4	2D 1H-1H NOESY	1 mM Ros87	100% D2O	0.2	6.8	ambient	298
5	3D CBCA(CO)NH	1 mM [U-100% 13C; U-100% 15N] Ros87	90% H2O/10% D2O	0.2	6.8	ambient	298
6	3D CBCANH	1 mM [U-100% 13C; U-100% 15N] Ros87	90% H2O/10% D2O	0.2	6.8	ambient	298
7	3D HNCO	1 mM [U-100% 13C; U-100% 15N] Ros87	90% H2O/10% D2O	0.2	6.8	ambient	298
8	3D HNCA	1 mM [U-100% 13C; U-100% 15N] Ros87	90% H2O/10% D2O	0.2	6.8	ambient	298
9	3D HNHA	1 mM [U-100% 15N] Ros87	90% H2O/10% D2O	0.2	6.8	ambient	298
10	3D 1H-13C NOESY	1 mM [U-100% 13C; U-100% 15N] Ros87	90% H2O/10% D2O	0.2	6.8	ambient	298
11	3D 1H-15N NOESY	1 mM [U-100% 15N] Ros87	90% H2O/10% D2O	0.2	6.8	ambient	298
12	3D CCH-TOCSY	1 mM [U-100% 13C; U-100% 15N] Ros87	90% H2O/10% D2O	0.2	6.8	ambient	298
13	3D 1H-15N TOCSY	1 mM [U-100% 15N] Ros87	90% H2O/10% D2O	0.2	6.8	ambient	298
14	2D 1H-1H TOCSY	1 mM Ros87	100% D2O	0.2	6.8	ambient	298
15	2D 1H-15N HSQC IPAP	1 mM [U-100% 13C; U-100% 15N] Ros87	90% H2O/10% D2O	0.2	6.8	ambient	298
16	2D 1H-15N HSQC IPAP	1 mM [U-100% 13C; U-100% 15N] Ros87	90% H2O/10% D2O	0.2	6.8	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	500
2	Varian	INOVA	600
3	Bruker	AVANCE	500
4	Bruker	AVANCE	800

NMR Refinement
Method	Details	Software
simulated annealing		VnmrJ

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	VnmrJ		Varian
2	data analysis	XEASY		Bartels, C. et al.
3	data analysis	Procheck-NMR		Laskowski, R.A. et al.
4	data analysis	ModelFree		Palmer III, A.G. et al.
5	data analysis	MOLMOL		Koradi, R. et al.
6	data analysis	SPDB		Guex, N. et al.
7	refinement	CYANA		Guntert, P. 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.