5D3P

First bromodomain of BRD4 bound to inhibitor XD41

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2013-01-14
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	38.700, 44.550, 78.620
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.700 - 1.950
R-factor	0.17948
Rwork	0.178
R-free	0.19681
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.352
Data reduction software	iMOSFLM
Data scaling software	Aimless (0.3.11)
Phasing software	PHASER (2.5.6)
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.700	2.000
High resolution limit [Å]	1.950	1.950
Rmerge	0.109	0.351
Number of reflections	10251
<I/σ(I)>	6.9	2.8
Completeness [%]	98.5	96.6
Redundancy	3.6

Crystallization Conditions

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