5D25

First bromodomain of BRD4 bound to inhibitor XD27

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-09-03
Detector	PSI PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	39.360, 49.810, 58.050
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.800 - 1.700
R-factor	0.17682
Rwork	0.175
R-free	0.19573
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.229
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]	39.400	1.690
High resolution limit [Å]	1.600	1.600
Rmerge	0.108	0.615
Number of reflections	12993
<I/σ(I)>	10.4	3.2
Completeness [%]	99.3	99.9
Redundancy	6.4

Crystallization Conditions

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