6SA2

Crystal Structure of BRD4(1) bound to inhibitor BUX3 (10)

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	2018-05-05
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.999998
Spacegroup name	P 21 21 21
Unit cell lengths	41.193, 46.242, 57.423
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.016 - 1.500
R-factor	0.1583
Rwork	0.157
R-free	0.18530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4lyw
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.8.1)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.240	46.240	1.300
High resolution limit [Å]	1.280	6.990	1.280
Rmerge	0.061	0.030	1.400
Rmeas	0.064	0.032	1.463
Rpim	0.018	0.009	0.421
Total number of observations	370858	2493	15462
Number of reflections	29131	229	1311
<I/σ(I)>	18.6	58.2	1.8
Completeness [%]	99.5	99.9	91.4
Redundancy	12.7	10.9	11.8
CC(1/2)	1.000	1.000	0.732

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	MMW PEG, NaCl