6SA3

Crystal Structure of BRD4(1) bound to inhibitor BUX4 (13)

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)	0.999995
Spacegroup name	P 1 21 1
Unit cell lengths	27.657, 40.944, 51.412
Unit cell angles	90.00, 100.58, 90.00

Refinement procedure

Resolution	31.814 - 1.800
R-factor	0.1948
Rwork	0.193
R-free	0.23070
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS
Data scaling software	Aimless (0.7.2)
Phasing software	PHASER (2.7.16)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.940	40.940	1.600
High resolution limit [Å]	1.570	8.620	1.570
Rmerge	0.050	0.023	1.235
Rmeas	0.054	0.025	1.337
Rpim	0.021	0.010	0.508
Total number of observations	105275	613	5189
Number of reflections	15837	109	771
<I/σ(I)>	19.9	73	1.6
Completeness [%]	99.9	97.9	99.1
Redundancy	6.6	5.6	6.7
CC(1/2)	1.000	1.000	0.688

Crystallization Conditions

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