5EI4

First domain of human bromodomain BRD4 in complex with inhibitor 8-(5-Amino-1H-[1,2,4]triazol-3-ylsulfanylmethyl)-3-(4-chlorobenzyl)-7-ethyl-3,7-dihydropurine-2,6-dione

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2009-10-15
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.972390
Spacegroup name	P 21 21 21
Unit cell lengths	37.353, 44.069, 78.272
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.140 - 1.050
R-factor	0.17186
Rwork	0.171
R-free	0.19195
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2oss
RMSD bond length	0.030
RMSD bond angle	2.417
Data reduction software	XDS (Oct 15, 2015)
Data scaling software	XDS (Oct 15, 2015)
Phasing software	PHASER (2.5.7)
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.110
High resolution limit [Å]	1.050	1.050
Rmerge	0.074	0.481
Number of reflections	60686
<I/σ(I)>	11.16	0.432
Completeness [%]	99.5	98.6
Redundancy	5.05	4.65

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	292	Ratio 1:1 (protein:precipitant). 12 mg/mL BRD4_BD1 protein. 2.5 mM inhibitor (in DMSO) final concentration. Protein buffer: 0.01M HEPES (pH 7.5), 0.15M NaCl. Precipitant agent : 0.3M Na Formate, 0.1M NaCl, 22% PEG3350, 10% ethylene glycol. Cryoprotectant : 10% ethylene glycol.