3U5L

Crystal Structure of the first bromodomain of human BRD4 in complex with a benzo-triazepine ligand (BzT-7)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2011-07-14
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9173
Spacegroup name	P 21 21 21
Unit cell lengths	37.360, 44.130, 78.380
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.300 - 1.390
R-factor	0.1124
Rwork	0.111
R-free	0.14190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2oss
RMSD bond length	0.013
RMSD bond angle	1.700
Data reduction software	XDS
Data scaling software	SCALA (3.3.16)
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.300	28.514	1.460
High resolution limit [Å]	1.388	4.390	1.390
Rmerge	0.063	0.030	0.239
Total number of observations		6776	25420
Number of reflections	25967
<I/σ(I)>	18.6	19.7	3.1
Completeness [%]	96.9	99.5	96.9
Redundancy	6.7	7.1	6.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	0.20M Na(malonate), 0.1M BTProp pH 7.5, 20.0% PEG 3350, 10.0% EtGly, VAPOR DIFFUSION, SITTING DROP, temperature 277K