5D3J

First bromodomain of BRD4 bound to inhibitor XD33

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2012-12-19
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	39.290, 49.520, 58.150
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.600 - 1.700
R-factor	0.17989
Rwork	0.177
R-free	0.20554
RMSD bond length	0.010
RMSD bond angle	1.355
Data reduction software	iMOSFLM
Data scaling software	SCALA (3.3.21)
Phasing software	PHASER (2.5.6)
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	32.600	1.740
High resolution limit [Å]	1.650	1.650
Rmerge	0.077	0.505
Number of reflections	14195
<I/σ(I)>	10.3	2.2
Completeness [%]	99.9	100
Redundancy	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	PEG3350, Hepes, magnesium chloride