5EIS

FIRST DOMAIN OF HUMAN BROMODOMAIN BRD4 IN COMPLEX WITH INHIBITOR 3-(4-Chlorobenzyl)-7-ethyl-3,7-dihydropurine-2,6-dione

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2007-05-15
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.87260
Spacegroup name	P 21 21 21
Unit cell lengths	35.935, 46.545, 77.658
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.920 - 1.600
R-factor	0.18448
Rwork	0.183
R-free	0.21910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2oss
RMSD bond length	0.019
RMSD bond angle	1.859
Data reduction software	XDS (Oct 15, 2015;)
Data scaling software	XDS (Oct 15, 2015;)
Phasing software	PHASER (2.5.7)
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.700
High resolution limit [Å]	1.600	1.600
Rmerge	0.054	0.558
Number of reflections	17766
<I/σ(I)>	14.87	2.73
Completeness [%]	99.4	98.7
Redundancy	4.6	4.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		292	ratio 1:1 (protein:precipitant). 16 mg/mL Brd4_BD1 protein. 2.5 mM inhibitor (in DMSO) final concentration. Protein buffer: 0.1M HEPES (pH 7.5) 0.15 mM NaCl. Precipitant agent: 19% (w/v) PEG 3350, 0.25M ammonium sulfate, 0.1M Tris pH 8.5. Cryoprotectant: 10% (w/v) ethylene glycol