2L1O

Zinc to cadmium replacement in the A. thaliana SUPERMAN Cys2His2 zinc finger induces structural rearrangements of typical DNA base determinant positions

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-1H NOESY	1 mM protein	90% H2O/10% D2O	0	6.8	ambient	301
2	2D 1H-1H TOCSY	1 mM protein	90% H2O/10% D2O	0	6.8	ambient	301
3	2D DQF-COSY	1 mM protein	90% H2O/10% D2O	0	6.8	ambient	301
4	2D 1H-1H NOESY	1 mM protein	100% D2O	0	6.8	ambient	301
5	2D 1H-1H TOCSY	1 mM protein	100% D2O	0	6.8	ambient	301

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

NMR Refinement
Method	Details	Software
simulated annealing		XEASY

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	200
Conformers Submitted Total Number	20
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	chemical shift assignment	XEASY		Bartels et al.
2	refinement	CYANA		Guntert, Mumenthaler and Wuthrich
3	data analysis	Molmol		Koradi, Billeter and Wuthrich
4	collection	VNMRJ		Varian
5	minimizatin	GROMOS		van Gunsteren and Berendsen

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.