2KE1

Molecular Basis of non-modified histone H3 tail Recognition by the First PHD Finger of Autoimmune Regulator

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D 1H-15N NOESY	0.1-0.5 mM [U-99% 13C; U-99% 15N] AIRE-PHD1-1	90% H2O/10% D2O	0.15	6.3	ambient	295
2	3D 1H-13C NOESY	0.1-0.5 mM [U-99% 13C; U-99% 15N] AIRE-PHD1-1	90% H2O/10% D2O	0.15	6.3	ambient	295
3	3D HNCA	0.1-0.5 mM [U-99% 13C; U-99% 15N] AIRE-PHD1-1	90% H2O/10% D2O	0.15	6.3	ambient	295
4	3D HNCACB	0.1-0.5 mM [U-99% 13C; U-99% 15N] AIRE-PHD1-1	90% H2O/10% D2O	0.15	6.3	ambient	295
5	3D HCCH-TOCSY	0.1-0.5 mM [U-99% 13C; U-99% 15N] AIRE-PHD1-1	90% H2O/10% D2O	0.15	6.3	ambient	295
6	3D HNHA	0.1-0.5 mM [U-99% 13C; U-99% 15N] AIRE-PHD1-1	90% H2O/10% D2O	0.15	6.3	ambient	295
7	3D H(CCO)NH	0.1-0.5 mM [U-99% 13C; U-99% 15N] AIRE-PHD1-1	90% H2O/10% D2O	0.15	6.3	ambient	295
8	2D 1H-1H NOESY	0.1-0.5 mM [U-99% 13C; U-99% 15N] AIRE-PHD1-1	90% H2O/10% D2O	0.15	6.3	ambient	295
9	3D 1H-13C NOESY	0.5 mM [U-99% 13C; U-99% 15N] AIRE-PHD1+H3K4me0-2	100% D2O	0.15	6.3	ambient	295

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

NMR Refinement
Method	Details	Software
simulated annealing		ARIA

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

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	ARIA	2.2	Linge, O'Donoghue and Nilges
2	refinement	ARIA	2.2	Linge, O'Donoghue and Nilges

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.