5D3R

First bromodomain of BRD4 bound to inhibitor XD42

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2012-12-21
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	41.430, 47.460, 57.510
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	15.300 - 2.200
R-factor	0.21787
Rwork	0.215
R-free	0.24302
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.199
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]	15.300	2.320
High resolution limit [Å]	2.200	2.200
Rmerge	0.149	0.451
Number of reflections	6065
<I/σ(I)>	6.2	2.6
Completeness [%]	99.2	99.7
Redundancy	3.4

Crystallization Conditions

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