6G0G

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

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	2017-07-04
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9999
Spacegroup name	P 21 21 2
Unit cell lengths	39.322, 108.176, 30.227
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.956 - 1.478
R-factor	0.1942
Rwork	0.193
R-free	0.21950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3mxf
Data reduction software	XDS (1.11.2016)
Data scaling software	XSCALE (1.11.2016)
Phasing software	PHASER (2.6.1)
Refinement software	PHENIX (1.13rc1-2961)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	36.956	36.956	1.530
High resolution limit [Å]	1.478	6.660	1.490
Rmerge	0.076	0.023	0.893
Rmeas	0.079	0.024	0.932
Number of reflections	22364	297	1599
<I/σ(I)>	19.61	84.47	2.24
Completeness [%]	100.0	99.7	99.9
Redundancy	7.99

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	277	0.1 M sodium acetate anhydrous pH 4.6 and 3.5 M sodium formate, cryo protection: 25% ethylene glycol