5D26

First bromodomain of BRD4 bound to inhibitor XD28

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	2012-10-11
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	39.470, 49.590, 58.180
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	12.400 - 1.820
R-factor	0.16168
Rwork	0.159
R-free	0.18747
RMSD bond length	0.006
RMSD bond angle	1.219
Data reduction software	iMOSFLM
Data scaling software	SCALA (3.3.21)
Phasing software	PHASER (2.5.6)
Refinement software	REFMAC (5.8.0071)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	12.400	1.920
High resolution limit [Å]	1.820	1.820
Rmerge	0.069	0.176
Number of reflections	10724
<I/σ(I)>	10.5	2.3
Completeness [%]	99.5	98.9
Redundancy	4.3

Crystallization Conditions

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