5H21

Trimethoxy-ring inhibitor in complex with the first bromodomain of BRD4

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	CMOS
Collection date	2016-04-12
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9779
Spacegroup name	P 21 21 21
Unit cell lengths	32.322, 47.291, 79.466
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.730 - 1.591
R-factor	0.163
Rwork	0.162
R-free	0.19030
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.909
Data reduction software	XDS (20160617)
Data scaling software	Aimless (0.5.1)
Phasing software	PHASER
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.730	1.648
High resolution limit [Å]	1.591	1.591
Rmerge		0.244
Number of reflections	16972
<I/σ(I)>	26.53	11.28
Completeness [%]	100.0	100
Redundancy	12.9	12.8
CC(1/2)		0.990

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	10-15% glycerol, 4M sodium formate