5U2E

BRD4 first bromodomain (BD1) in complex with dual PI3 kinase (PI3K) inhibitor SF2535

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-05-09
Detector	DECTRIS PILATUS 300K
Wavelength(s)	1.54
Spacegroup name	P 1 21 1
Unit cell lengths	61.943, 39.701, 62.470
Unit cell angles	90.00, 100.14, 90.00

Refinement procedure

Resolution	33.354 - 1.991
R-factor	0.2002
Rwork	0.196
R-free	0.23970
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.964
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall
Low resolution limit [Å]	33.410
High resolution limit [Å]	2.100
Rmerge	0.041
Number of reflections	32646
<I/σ(I)>	39.9
Completeness [%]	99.8
Redundancy	3.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	25% PEG3350 (w/v), 0.2 M ammonium chloride, 0.1 M TRIS