2FUU

NMR solution structure of the PHD domain from the human BPTF in complex with H3(1-15)K4me3 peptide

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_13C-separated_NOESY	0.64 mM PHD finger U-15N,13C; 3.0 mM H3(1-15)K4me3; 20 mM Phosphate buffer pH 7.5, 50 mM KCl, 5 mM DTT	90% H2O/10% D2O	50 mM KCl	7.5	1 atm	298
2	3D_15N-separated_NOESY	0.62 mM PHD finger U-15N, 3.0 mM H3(1-15)K4me3; 20 mM Phosphate buffer pH 7.5, 50 mM KCl, 5 mM DTT	90% H2O/10% D2O	50 mM KCl	7.5	1 atm	298
3	3D filter-edit 15N-separated NOESY	0.62 mM PHD finger U-15N, 3.0 mM H3(1-15)K4me3; 20 mM Phosphate buffer pH 7.5, 50 mM KCl, 5 mM DTT	90% H2O/10% D2O	50 mM KCl	7.5	1 atm	298
4	3D filter-edit 13C-separated NOESY	0.64 mM PHD finger U-15N,13C; 3.0 mM H3(1-15)K4me3; 20 mM Phosphate buffer pH 7.5, 50 mM KCl, 5 mM DTT	90% H2O/10% D2O	50 mM KCl	7.5	1 atm	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	UNITYPLUS	600
2	Bruker	AVANCE	800
3	Bruker	AVANCE	900

NMR Refinement
Method	Details	Software
The structure was solved using a torsion angle simulated annealing protocol		TopSpin

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations
Conformers Calculated Total Number	85
Conformers Submitted Total Number	20
Representative Model	1 (closest to the average)

Additional NMR Experimental Information
Details	The structure was determined using various triple-resonance NMR experiments plus filter edit experiments to determine the structure of the peptide.

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	TopSpin	1.5	Bruker
2	collection	VNMR	1.6c	Varian
3	data analysis	CARA	1.5.3	Rochus Keller
4	structure solution	X-PLOR	2.13	G. Marius Clore
5	processing	NMRPipe		F. Delaglio
6	refinement	X-PLOR	2.13	G. Marius Clore

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 R01GM157729.