5U2C

BRD4 second bromodomain (BD2) in complex with dual PI3 kinase (PI3K) inhibitor SF2558HA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 4.2.2
Synchrotron site	ALS
Beamline	4.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2015-10-20
Detector	NOIR-1
Wavelength(s)	1.08
Spacegroup name	P 31 2 1
Unit cell lengths	88.139, 88.139, 98.655
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	60.370 - 3.300
R-factor	0.279
Rwork	0.276
R-free	0.29570
RMSD bond length	0.003
RMSD bond angle	0.878
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall
Low resolution limit [Å]	60.370
High resolution limit [Å]	3.300
Rmerge	0.078
Number of reflections	6991
<I/σ(I)>	28
Completeness [%]	100.0
Redundancy	10.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	2.5 M ammonium sulfate in 100 mM TRIS (pH 7.5)