Experiment: 1ZR9

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_13C-separated_NOESY	0.6 mM ZNF593 U-15N,13C, 10 mM Bis Tris, 100 mM NaCl, 2 mM DTT, 90% H2O, 10% D2O	90% H2O/10% D2O	100 mM	6.0	ambient	298
2	3D_15N-separated_NOESY	0.6 mM ZNF593 U-15N,13C, 10 mM Bis Tris, 100 mM NaCl, 2 mM DTT, 90% H2O, 10% D2O	90% H2O/10% D2O	100 mM	6.0	ambient	298
3	3D 13C-separated NOESY (AROMATIC)	0.6 mM ZNF593 U-15N,13C, 10 mM Bis Tris, 100 mM NaCl, 2 mM DTT, 90% H2O, 10% D2O	90% H2O/10% D2O	100 mM	6.0	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	600

NMR Refinement
Method	Details	Software
Automated methods were used for backbone chemical shift assignment and iterative NOE refinement. Final structures were obtained by molecular dynamics in explicit solvent.	Residues 1-27 and 95-116 of the construct were disordered and were excluded from the model. After initial calculations without zinc, the zinc atom was constrained in a tetrahedral geometry using distance restraints to each coordinating CYS SG and HIS NE2 of 2.3 A and 2.0 A, respectively.	XwinNMR

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (closest to the average)

Additional NMR Experimental Information
Details	All triple-resonance and NOESY spectra were acquired using a cyrogenic probe

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	XwinNMR	3.5	Bruker Biospin
2	processing	NMRPipe	2004	F. Delaglio
3	data analysis	SPSCAN	1.1.0	R.W. Glaser
4	data analysis	XEASY	1.3	C. Bartels
5	data analysis	GARANT	2.1	C. Bartels
6	structure solution	CYANA	1.0.6	T. Herrmann, P. Guentert, K. Wuethrich
7	refinement	XPLOR-NIH	2.0.6	G. Marius Clore

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.