6FO5

FIRST DOMAIN OF HUMAN BROMODOMAIN BRD4 IN COMPLEX WITH INHIBITOR #17

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	2016-11-29
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9
Spacegroup name	P 21 21 21
Unit cell lengths	44.284, 47.498, 58.468
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.870 - 0.950
R-factor	0.13641
Rwork	0.136
R-free	0.15362
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2oss
RMSD bond length	0.030
RMSD bond angle	2.363
Data reduction software	XDS (0.53)
Data scaling software	XDS (0.53)
Phasing software	PHASER (2.7.17)
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.870	0.980
High resolution limit [Å]	0.950	0.950
Rmerge	0.048	1.617
Rmeas	0.052	1.819
Rpim	0.019	0.806
Number of reflections	78067	7498
<I/σ(I)>	16.41	0.78
Completeness [%]	99.6	96.26
Redundancy	6.8	4.7
CC(1/2)	0.999	0.434

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	8.5	292	2.5mM of #17 inhibitor (in DMSO) final concentration. Ratio 1:1 (protein:precipitant. 12mg/mL of BRD4(BD1) protein. Precipitant agent: 0.3M NaNO3; 0.1M NaCl; 22% (w/v) PEG3350; 10% (w/v) ethylene glycol. Cryoprotectant: 10 % (w/v) glycerol.