5KDH

CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH A DIHYDROPYRIDOPYRIMIDINE SCAFFOLD INHIBITOR

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2016-02-17
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	42.120, 48.560, 61.600
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.135 - 1.500
Rwork	0.158
R-free	0.18400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4o7a
RMSD bond length	0.009
RMSD bond angle	1.269
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.135	100.000	1.540
High resolution limit [Å]	1.500	6.710	1.500
Rmerge	0.038	0.029	0.354
Number of reflections	20642
<I/σ(I)>	27.78	54.67	5.43
Completeness [%]	99.0	98.6	98.9
Redundancy	7.1	5.6	7.3
CC(1/2)	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	12.5 MG/ML BRD4, 5MM HEPES PH 7.5, 50MM SODIUM CHLORIDE, 0.5MM DTT, 50MM TRIS PH8.5, 0.1M AMMONIUM, SULFATE, 12.5% PEG 3,350, 10% DMSO, 1 MM INHIBITOR