6O7G

Solution structure of MLL4 PHD6 domain in complex with histone H4K16ac peptide

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D HNCACB	2.5 mM [U-13C; U-15N] MLL4 PHD6, 7.5 mM histone H4K16ac (11-21) peptide	93% H2O/7% D2O	100 mM	7.0	1 atm	298	Varian INOVA 600
2	3D CBCA(CO)NH	2.5 mM [U-13C; U-15N] MLL4 PHD6, 7.5 mM histone H4K16ac (11-21) peptide	93% H2O/7% D2O	100 mM	7.0	1 atm	298	Varian INOVA 600
3	3D C(CO)NH	2.5 mM [U-13C; U-15N] MLL4 PHD6, 7.5 mM histone H4K16ac (11-21) peptide	93% H2O/7% D2O	100 mM	7.0	1 atm	298	Varian INOVA 600
4	3D HBHA(CO)NH	2.5 mM [U-13C; U-15N] MLL4 PHD6, 7.5 mM histone H4K16ac (11-21) peptide	93% H2O/7% D2O	100 mM	7.0	1 atm	298	Varian INOVA 600
5	3D HNCA	2.5 mM [U-13C; U-15N] MLL4 PHD6, 7.5 mM histone H4K16ac (11-21) peptide	93% H2O/7% D2O	100 mM	7.0	1 atm	298	Varian INOVA 600
6	3D H(CCO)NH	2.5 mM [U-13C; U-15N] MLL4 PHD6, 7.5 mM histone H4K16ac (11-21) peptide	93% H2O/7% D2O	100 mM	7.0	1 atm	298	Varian INOVA 600
9	3D NOESY-HSQC	2.5 mM [U-13C; U-15N] MLL4 PHD6, 7.5 mM histone H4K16ac (11-21) peptide	93% H2O/7% D2O	100 mM	7.0	1 atm	298	Varian INOVA 900
8	3D filtered NOESY	2.5 mM [U-13C; U-15N] MLL4 PHD6, 7.5 mM histone H4K16ac (11-21) peptide	93% H2O/7% D2O	100 mM	7.0	1 atm	298	Varian INOVA 900
7	2D filtered TOCSY	2.5 mM [U-13C; U-15N] MLL4 PHD6, 7.5 mM histone H4K16ac (11-21) peptide	93% H2O/7% D2O	100 mM	7.0	1 atm	298	Varian INOVA 900

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	600
2	Varian	INOVA	900

NMR Refinement
Method	Details	Software
simulated annealing		Amber

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	15
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	NMRDraw		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
2	chemical shift assignment	CcpNmr Analysis		CCPN
3	structure calculation	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
4	refinement	Amber		Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, and Kollman

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.