5D3T

First bromodomain of BRD4 bound to inhibitor XD47

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2013-03-08
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	38.440, 42.730, 79.500
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	13.200 - 1.930
R-factor	0.17172
Rwork	0.169
R-free	0.20136
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.325
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]	13.200	1.920
High resolution limit [Å]	1.830	1.820
Rmerge	0.070	0.333
Number of reflections	12248
<I/σ(I)>	11.1	2.7
Completeness [%]	99.1	96.5
Redundancy	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	PEG3350, succinic acid