5U28

BRD4 first bromodomain (BD1) in complex with dual PI3 kinase inhibitor SF2523

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-06-17
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	43.972, 59.151, 63.675
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.035 - 1.798
R-factor	0.183
Rwork	0.178
R-free	0.22300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5dw2
RMSD bond length	0.010
RMSD bond angle	1.108
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall
Low resolution limit [Å]	28.035
High resolution limit [Å]	1.798
Rmerge	0.036
Number of reflections	15802
<I/σ(I)>	41.7
Completeness [%]	99.0
Redundancy	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	40% PEG3350 (w/v) and 0.2 M potassium thiocyanate (pH 7.5)