6FNX

FIRST DOMAIN OF HUMAN BROMODOMAIN BRD4 IN COMPLEX WITH INHIBITOR F1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-02-12
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.966
Spacegroup name	P 21 21 21
Unit cell lengths	37.863, 44.175, 78.156
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.080 - 1.190
R-factor	0.23407
Rwork	0.232
R-free	0.27634
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2oss
RMSD bond length	0.034
RMSD bond angle	2.840
Data reduction software	XDS (0.53)
Data scaling software	XDS (0.53)
Phasing software	PHASER (2.6.1)
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.080	1.230
High resolution limit [Å]	1.190	1.190
Rmerge	0.102	0.772
Rmeas	0.116	0.880
Rpim	0.053	0.414
Number of reflections	41897	4061
<I/σ(I)>	8.27	1.63
Completeness [%]	98.4	97.55
Redundancy	4.5	4.3
CC(1/2)	0.996	0.643

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION		292	5mM of #F1 inhibitor (in DMSO) final concentration. Ratio 1:1 (protein:precipitant). 20mg/mL of BRD4(BD1) protein. 0.25M AmSO4; 0.1M NaCl; 0,1M Tris pH 8.5; 19% (w/v) PEG3350. Cryoprotectant: 10 % (w/v) ethylene glycol.