2RVN

Solution structure of the chromodomain of HP1a with the phosphorylated N-terminal tail complexed with H3K9me3 peptide

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	20 mM [U-99% 13C; U-99% 15N] potassium phosphate-1, 10 mM [U-99% 13C; U-99% 15N] sodium chloride-2, 5 mM [U-99% 13C; U-99% 15N] DTT-3	90% H2O/10% D2O		6.8	ambient	298
2	2D 1H-13C HSQC aliphatic	20 mM [U-99% 13C; U-99% 15N] potassium phosphate-4, 10 mM [U-99% 13C; U-99% 15N] sodium chloride-5, 5 mM [U-99% 13C; U-99% 15N] DTT-6	100% D2O		6.8	ambient	298
3	2D 1H-13C HSQC aromatic	20 mM [U-99% 13C; U-99% 15N] potassium phosphate-4, 10 mM [U-99% 13C; U-99% 15N] sodium chloride-5, 5 mM [U-99% 13C; U-99% 15N] DTT-6	100% D2O		6.8	ambient	298
4	2D 1H-1H TOCSY	20 mM [U-99% 13C; U-99% 15N] potassium phosphate-1, 10 mM [U-99% 13C; U-99% 15N] sodium chloride-2, 5 mM [U-99% 13C; U-99% 15N] DTT-3	90% H2O/10% D2O		6.8	ambient	298
5	2D 1H-1H NOESY	20 mM [U-99% 13C; U-99% 15N] potassium phosphate-1, 10 mM [U-99% 13C; U-99% 15N] sodium chloride-2, 5 mM [U-99% 13C; U-99% 15N] DTT-3	90% H2O/10% D2O		6.8	ambient	298
6	3D CBCA(CO)NH	20 mM [U-99% 13C; U-99% 15N] potassium phosphate-1, 10 mM [U-99% 13C; U-99% 15N] sodium chloride-2, 5 mM [U-99% 13C; U-99% 15N] DTT-3	90% H2O/10% D2O		6.8	ambient	298
7	3D HNCO	20 mM [U-99% 13C; U-99% 15N] potassium phosphate-1, 10 mM [U-99% 13C; U-99% 15N] sodium chloride-2, 5 mM [U-99% 13C; U-99% 15N] DTT-3	90% H2O/10% D2O		6.8	ambient	298
8	3D HNCA	20 mM [U-99% 13C; U-99% 15N] potassium phosphate-1, 10 mM [U-99% 13C; U-99% 15N] sodium chloride-2, 5 mM [U-99% 13C; U-99% 15N] DTT-3	90% H2O/10% D2O		6.8	ambient	298
9	3D HNCACB	20 mM [U-99% 13C; U-99% 15N] potassium phosphate-1, 10 mM [U-99% 13C; U-99% 15N] sodium chloride-2, 5 mM [U-99% 13C; U-99% 15N] DTT-3	90% H2O/10% D2O		6.8	ambient	298
10	3D HN(CO)CA	20 mM [U-99% 13C; U-99% 15N] potassium phosphate-1, 10 mM [U-99% 13C; U-99% 15N] sodium chloride-2, 5 mM [U-99% 13C; U-99% 15N] DTT-3	90% H2O/10% D2O		6.8	ambient	298
11	3D HBHA(CO)NH	20 mM [U-99% 13C; U-99% 15N] potassium phosphate-1, 10 mM [U-99% 13C; U-99% 15N] sodium chloride-2, 5 mM [U-99% 13C; U-99% 15N] DTT-3	90% H2O/10% D2O		6.8	ambient	298
12	3D HCCH-TOCSY	20 mM [U-99% 13C; U-99% 15N] potassium phosphate-4, 10 mM [U-99% 13C; U-99% 15N] sodium chloride-5, 5 mM [U-99% 13C; U-99% 15N] DTT-6	100% D2O		6.8	ambient	298
13	3D 1H-15N NOESY	20 mM [U-99% 13C; U-99% 15N] potassium phosphate-1, 10 mM [U-99% 13C; U-99% 15N] sodium chloride-2, 5 mM [U-99% 13C; U-99% 15N] DTT-3	90% H2O/10% D2O		6.8	ambient	298
14	3D 1H-13C NOESY aliphatic	20 mM [U-99% 13C; U-99% 15N] potassium phosphate-4, 10 mM [U-99% 13C; U-99% 15N] sodium chloride-5, 5 mM [U-99% 13C; U-99% 15N] DTT-6	100% D2O		6.8	ambient	298
15	3D 1H-13C NOESY aromatic	20 mM [U-99% 13C; U-99% 15N] potassium phosphate-4, 10 mM [U-99% 13C; U-99% 15N] sodium chloride-5, 5 mM [U-99% 13C; U-99% 15N] DTT-6	100% D2O		6.8	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	Avance	600
2	Bruker	Avance	700
3	Bruker	Avance	800

NMR Refinement
Method	Details	Software
torsion angle dynamics		NMRPipe

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	600
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
2	chemical shift assignment	Olivia		Yokochi, M., Sekiguchi, S. and Inagaki, F.
3	structure solution	CYANA		Guntert, Mumenthaler and Wuthrich
4	refinement	CYANA

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.