5D3H

First bromodomain of BRD4 bound to inhibitor XD29

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2013-06-24
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	39.350, 49.090, 57.960
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.100 - 1.700
R-factor	0.16531
Rwork	0.162
R-free	0.19644
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	in-house model of apo-BRD4(1)
RMSD bond length	0.008
RMSD bond angle	1.314
Data reduction software	iMOSFLM (7.0.9)
Data scaling software	Aimless (0.2.17)
Phasing software	PHASER (2.5.6)
Refinement software	REFMAC (5.8.0069)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	27.100	1.730
High resolution limit [Å]	1.700	1.700
Rmerge	0.046	0.266
Number of reflections	11275
<I/σ(I)>	10.9	2.4
Completeness [%]	88.4	74.5
Redundancy	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	PEG3350, Bis-tris