6S6K

Crystal Structure of BRD4(1) bound to inhibitor BUX2 (9)

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)	1.000031
Spacegroup name	P 21 21 21
Unit cell lengths	41.454, 46.808, 57.299
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.250 - 1.400
R-factor	0.1243
Rwork	0.122
R-free	0.15780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4lyw
Data reduction software	XDS
Data scaling software	Aimless (0.7.1)
Phasing software	PHASER (2.7.16)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.040	47.040	1.330
High resolution limit [Å]	1.310	7.040	1.310
Rmerge	0.066	0.033	1.538
Rmeas	0.069	0.034	1.611
Rpim	0.019	0.010	0.468
Total number of observations	356383	2393	14979
Number of reflections	27833	226	1334
<I/σ(I)>	19.5	56.9	1.6
Completeness [%]	99.6	99.8	97.1
Redundancy	12.8	10.6	11.2
CC(1/2)	1.000	1.000	0.549

Crystallization Conditions

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