Experiment: 2FI2

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_15N-separated_NOESY	2 mM ZNF-42 U-15N/13C, 20 mM sodium phosphate, 50 mM NaCl, 90% H2O, 10% D2O	90% H2O/10% D2O	99 mM	7.4	AMBIENT	298
2	3D_13C-separated_NOESY	2 mM ZNF-42 U-15N/13C, 20 mM sodium phosphate, 50 mM NaCl, 90% H2O, 10% D2O	90% H2O/10% D2O	99 mM	7.4	AMBIENT	298
3	3D_13C-separated_NOESY (AROMATIC)	2 mM ZNF-42 U-15N/13C, 20 mM sodium phosphate, 50 mM NaCl, 90% H2O, 10% D2O	90% H2O/10% D2O	99 mM	7.4	AMBIENT	298
4	3D_13C-F1-filtered-13C-F3-separated_NOESY	1.7 mM ZNF-42 U-15N/13C, 1.7 mM unlabeled ZNF-42, 20 mM sodium phosphate, 50 mM NaCl, 90% H2O, 10% D2O	90% H2O/10% D2O	99 mM	7.4	AMBIENT	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	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	HOMODIMER STRUCTURES ARE BASED ON A TOTAL OF 4063 NOE CONSTRAINTS ( 843 INTRA, 818 SEQUENTIAL, 1029 MEDIUM, 750 INTRAMONOMER LONG RANGE AND 623 INTERMONOMER NOE CONSTRAINTS) AND 264 PHI AND PSI DIHEDRAL ANGLE CONSTRAINTS. CONSTRAINTS WERE ASSIGNED AND VALIDATED IN ONE MONOMER AND THEN DUPLICATED TO GENERATE A SYMMETRY RELATED CONSTRAINTS IN THE SECOND MONOMER. CONSTRAINT TOTALS LISTED ABOVE INCLUDE CONSTRAINTS FROM BOTH MONOMERS.	XPLOR-NIH

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Additional NMR Experimental Information
Details	ALL TRIPLE-RESONANCE AND NOESY SPECTRA WERE ACQUIRED USING A CRYOGENIC PROBE

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	XPLOR-NIH	2.9.3.	SCHWIETERS, C.D., KUSZEWSKI, J.J., TJANDRA, N., CLORE, G.M.
2	collection	XwinNMR	3.5
3	processing	NMRPipe	2004
4	data analysis	SPSCAN	1.1.0
5	data analysis	XEASY	1.3
6	data analysis	GARANT	2.1
7	structure solution	CYANA	2.1

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.