5U2F

BRD4 first bromodomain (BD1) in complex with dual PI3 kinase (PI3K) inhibitor SF2558HA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-05-02
Detector	DECTRIS PILATUS3 R 100K-A
Wavelength(s)	1.54
Spacegroup name	P 1 21 1
Unit cell lengths	62.084, 40.018, 62.172
Unit cell angles	90.00, 100.88, 90.00

Refinement procedure

Resolution	24.272 - 2.525
R-factor	0.2178
Rwork	0.217
R-free	0.25670
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.611
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]	24.272
High resolution limit [Å]	2.525
Rmerge	0.068
Number of reflections	9804
<I/σ(I)>	31.9
Completeness [%]	96.4
Redundancy	3.6

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