6G0D

BRD4 (BD1) in complex with APSC-derived ligands (e.g. LY294002)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-08-25
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.999850
Spacegroup name	P 21 21 21
Unit cell lengths	38.295, 42.868, 79.582
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.791 - 1.314
R-factor	0.2039
Rwork	0.202
R-free	0.23560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3mxf
RMSD bond length	0.006
RMSD bond angle	0.793
Data reduction software	XDS (1.11.2016)
Data scaling software	Aimless (CCP4 Package 7.0)
Phasing software	PHASER (1.10.1-2155)
Refinement software	PHENIX (1.10.1-2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.791	39.791	1.350
High resolution limit [Å]	1.314	5.880	1.314
Rmerge	0.076	0.027	0.935
Rmeas	0.080	0.028	1.504
Number of reflections	31937	434	2271
<I/σ(I)>	20.05	72.23	1.7
Completeness [%]	98.9	99.8	96.9
Redundancy	8.91

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277	0.2 M sodium fluoride, 20 % (w/v) PEG 3350, cryo protection: 20% ethylene glycol