6XUZ

CRYSTAL STRUCTURE OF BRD4-BD1 WITH COMPOUND 4

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-04-26
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.000040
Spacegroup name	P 21 21 21
Unit cell lengths	41.857, 48.287, 57.885
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.080 - 1.070
R-factor	0.1784
Rwork	0.177
R-free	0.20110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2oss
RMSD bond length	0.010
RMSD bond angle	0.950
Data reduction software	autoPROC
Data scaling software	autoPROC (1.1.7)
Phasing software	PHASER
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.080	1.144
High resolution limit [Å]	1.070	1.070
Rmerge	0.113	1.449
Number of reflections	40107	2441
<I/σ(I)>	10.7	1.7
Completeness [%]	76.4	21.4
Redundancy	8.4	9.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.2	293	29% PEG 3350, 0.2 M disodium malonate, 0.1 M HEPES