1JM4

NMR Structure of P/CAF Bromodomain in Complex with HIV-1 Tat Peptide

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_13C-separated_NOESY	0.5 mM Bromodomain (U-15N)/Tat Peptide; 100 mM Phosphate Buffer of pH 6.5, 5 mM Perdeuterated DTT and 0.5 mM EDTA	90% H2O/10% D2O	100 mM	6.5	Ambient	303
2	3D_15N-separated_NOESY	0.5 mM Bromodomain (U-13C,15N)/Tat Peptide; 100 mM Phosphate Buffer of pH 6.5, 5 mM Perdeuterated DTT and 0.5 mM EDTA	99.5% D2O
3	3D_13C-filtered_NOESY	0.5 mM Bromodomain (U-15N)/Tat Peptide; 100 mM Phosphate Buffer of pH 6.5, 5 mM Perdeuterated DTT and 0.5 mM EDTA	90% H2O/10% D2O	100 mM	6.5	Ambient	303
4	3D_13C/15N-filtered_NOESY	0.5 mM Bromodomain (U-13C,15N)/Tat Peptide; 100 mM Phosphate Buffer of pH 6.5, 5 mM Perdeuterated DTT and 0.5 mM EDTA	99.5% D2O
5	2D_ROESY	0.5 mM Bromodomain (U-15N)/Tat Peptide; 100 mM Phosphate Buffer of pH 6.5, 5 mM Perdeuterated DTT and 0.5 mM EDTA	90% H2O/10% D2O	100 mM	6.5	Ambient	303

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	600
2	Bruker	DRX	500

NMR Refinement
Method	Details	Software
Distance Geometry/Simulated Annealing	THE ARIA/X-PLOR PLATFORM HAS BEEN USED FOR THE NOE ASSIGNMENT	NMRPipe

NMR Ensemble Information
Conformer Selection Criteria	Back Calculated Data Agree with Experimental NOESY Spectrum, Structures with Acceptable Covalent Geometry, Structures with Favorable Non-bond Energy, Structures with the Least Restraint Violations, Structures with the Lowest Energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	25

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	NMRPipe	3	Frank Delaglio
2	data analysis	NMRView	3.5	Bruce Johbson
3	structure solution	X-PLOR/ARIA	2	Michael Nilges
4	refinement	X-PLOR 3.851		Brunger

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.