4PCE

Crystal Structure of the first bromodomain of human BRD4 in complex with compound B13

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	2014-03-28
Detector	PSI PILATUS 6M
Wavelength(s)	0.99989
Spacegroup name	P 21 21 21
Unit cell lengths	37.590, 44.279, 78.371
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.186 - 1.293
R-factor	0.1379
Rwork	0.137
R-free	0.16370
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.084
Data scaling software	SCALA (3.3.21)
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX ((phenix.refine: 1.9_1678))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.279	44.279	1.360
High resolution limit [Å]	1.293	4.090	1.293
Rmerge		0.063	0.302
Rmeas	0.089
Rpim	0.026	0.019	0.097
Total number of observations	404141	12673	47814
Number of reflections	33222
<I/σ(I)>	21.2	33.3	10.2
Completeness [%]	99.1	99.9	93.9
Redundancy	12.2	10.6	10.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277	0.2M Sodium Nitrate, 20% PEG 3350, 10% ethylene glycol