6S4B

Crystal Structure of BRD4(1) bound to inhibitor BUX1 (8)

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	2019-02-14
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.000009
Spacegroup name	P 21 21 21
Unit cell lengths	41.238, 46.748, 57.080
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.167 - 1.600
R-factor	0.1652
Rwork	0.164
R-free	0.19450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4lyw
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.750	46.750	1.490
High resolution limit [Å]	1.460	8.010	1.460
Rmerge	0.073	0.039	1.304
Rmeas	0.076	0.041	1.379
Rpim	0.021	0.011	0.438
Total number of observations	248219	1642	8233
Number of reflections	19607	156	862
<I/σ(I)>	16.3	43.1	1.5
Completeness [%]	99.6	99.8	92.5
Redundancy	12.7	10.5	9.6
CC(1/2)	0.999	1.000	0.620

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	PEG3350, NaCl, CaCl2, HEPES