6SAH

Crystal Structure of BRD4(1) bound to inhibitor BUX5 (11)

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	2018-09-16
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.99998
Spacegroup name	P 21 21 21
Unit cell lengths	41.094, 46.224, 57.020
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.907 - 1.500
R-factor	0.1539
Rwork	0.153
R-free	0.16860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4lyw
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.1)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.220	46.220	1.530
High resolution limit [Å]	1.500	8.220	1.500
Rmerge	0.048	0.036	0.230
Rmeas	0.050	0.038	0.239
Rpim	0.014	0.011	0.066
Total number of observations	230945	1417	11694
Number of reflections	17986	141	883
<I/σ(I)>	30.4	52.7	10.1
Completeness [%]	99.9	99.7	100
Redundancy	12.8	10	13.2
CC(1/2)	0.999	0.999	0.986

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	Index D6, 0.1 M BIS-TRIS pH 5.5, 25% w/v Polyethylene glycol 3,350