6SB8

Crystal Structure of BRD4(1) bound to inhibitor BUX14 (7)

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	2016-09-04
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.000010
Spacegroup name	P 21 21 21
Unit cell lengths	41.781, 47.746, 57.217
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.659 - 1.500
R-factor	0.1692
Rwork	0.165
R-free	0.20660
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4lyw
Data reduction software	XDS
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.750	47.750	1.140
High resolution limit [Å]	1.120	6.140	1.120
Rmerge	0.132	0.051
Rmeas	0.141	0.054
Rpim	0.049	0.018
Total number of observations	330975	2595	2262
Number of reflections	42419	335	1180
<I/σ(I)>	7.2	35.7
Completeness [%]	95.0	99.5	54.5
Redundancy	7.8	7.7	1.9
CC(1/2)	0.998	0.998

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	NaCl, PEG3350, HEPES