6HOV

Crystal Structure of BRD4 first bromodomain in complex with ferulic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 5.2R
Synchrotron site	ELETTRA
Beamline	5.2R
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-11-16
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	36.710, 43.804, 76.996
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.917 - 1.850
R-factor	0.1889
Rwork	0.187
R-free	0.21600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ioo
RMSD bond length	0.007
RMSD bond angle	0.887
Data reduction software	XDS
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.800	43.800	1.890
High resolution limit [Å]	1.850	9.060	1.850
Rmerge	0.129	0.074	0.958
Rmeas	0.139	0.079	1.032
Rpim	0.052	0.029	0.380
Number of reflections	11081	123	659
<I/σ(I)>	10
Completeness [%]	99.7	98.3	99.6
Redundancy	6.8	6	7.1
CC(1/2)	0.996	0.995	0.918

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	16% PEG 3350, 20% ethylene glycol