5D3S

First bromodomain of BRD4 bound to inhibitor XD44

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	2012-12-17
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	39.480, 49.510, 57.790
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 1.750
R-factor	0.17763
Rwork	0.176
R-free	0.19513
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.356
Data reduction software	iMOSFLM
Data scaling software	SCALA (3.3.21)
Phasing software	PHASER (2.5.6)
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	1.840
High resolution limit [Å]	1.750	1.750
Rmerge	0.093	0.418
Number of reflections	11878
<I/σ(I)>	12.6	4.7
Completeness [%]	99.6	99.8
Redundancy	3.8

Crystallization Conditions

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