6MH7

Crystal structure of the first bromodomain of human BRD4 in complex with SKT-68, a 1,4,5-trisubstituted imidazole analogue

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
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	41.750, 59.370, 111.820
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.113 - 1.740
R-factor	0.1546
Rwork	0.153
R-free	0.18480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4o7b
RMSD bond length	0.010
RMSD bond angle	1.271
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.113	39.113	1.790
High resolution limit [Å]	1.740	7.780	1.740
Rmerge	0.040	0.018	0.326
Rmeas	0.043	0.020	0.350
Number of reflections	29128	386	2086
<I/σ(I)>	33.44	75.08	5.94
Completeness [%]	99.4	98.7	99.1
Redundancy	7.267	6.073	7.379
CC(1/2)	1.000	1.000	0.956

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	12.5 mg/mL BRD4, 5 mM HEPES, pH 7.5, 50 mM sodium chloride, 0.5 mM DTT, 50 mM Tris, pH 8.5, 0.1 M ammonium sulfate, 12.5% PEG3350, 10% DMSO, 1 mM SKT-68