5D3N

First bromodomain of BRD4 bound to inhibitor XD40

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	2013-01-18
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	39.080, 43.500, 79.110
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.550 - 2.150
R-factor	0.21102
Rwork	0.208
R-free	0.23496
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.322
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]	43.500	2.110
High resolution limit [Å]	2.000	2.000
Rmerge	0.081	0.512
Number of reflections	9604
<I/σ(I)>	9.5	2.4
Completeness [%]	99.8	100
Redundancy	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Tacsimate