2KTB

Solution Structure of the Second Bromodomain of Human Polybromo in complex with an acetylated peptide from Histone 3

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D 1H-13C NOESY	0.8 mM [U-100% 13C; U-100% 15N] Polybromo Bromdomain2, 8 mM H3 Peptide	100% D2O	0.1	6.5	ambient	298
2	3D 1H-15N NOESY	0.5 mM [U-100% 15N] Polybromo Bromdomain2, 2.5 mM H3 Peptide	90% H2O/10% D2O	0.1	6.5	ambient	298
3	3D HNCACB	0.5 mM [U-100% 13C; U-100% 15N] Polybromo Bromdomain2, 2.5 mM H3 Peptide	90% H2O/10% D2O	0.1	6.5	ambient	298
4	3D HN(CO)CA	0.5 mM [U-100% 13C; U-100% 15N] Polybromo Bromdomain2, 2.5 mM H3 Peptide	90% H2O/10% D2O	0.1	6.5	ambient	298
5	2D 1H-15N HSQC	0.5 mM [U-100% 15N] Polybromo Bromdomain2, 2.5 mM H3 Peptide	90% H2O/10% D2O	0.1	6.5	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	500
2	Bruker	AVANCE	800

NMR Refinement
Method	Details	Software
simulated annealing, torsion angle dynamics		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, J.P. et al.
2	refinement	CNS	2.2	Brunger, A.T. et al.
3	processing	NMRPipe		Delaglio, F. et al.
4	chemical shift assignment	NMRView		Johnson, B. et al.

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.