4IOQ

Crystal Structure of the first bromodomain of BRD4 in complex with pyrrolidin-2-one

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 5.2R
Synchrotron site	ELETTRA
Beamline	5.2R
Temperature [K]	100
Detector technology	PIXEL
Collection date	2011-05-23
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.200
Spacegroup name	P 21 21 21
Unit cell lengths	37.309, 44.396, 78.157
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.080 - 1.500
R-factor	0.1707
Rwork	0.170
R-free	0.19400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.456
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.080	44.396	1.580
High resolution limit [Å]	1.500	4.740	1.500
Rmerge		0.047	0.373
Total number of observations		2204	8013
Number of reflections	21286
<I/σ(I)>	7.9	8.5	1.9
Completeness [%]	99.3	98.5	98.8
Redundancy	2.9	2.9	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	277	16% PEG 3350, 20% ethylene glycol , pH 7.5, VAPOR DIFFUSION, temperature 277K