6YIN

Crystal structure of the first bromodomain of BRD4 in complex with a benzo-diazepine ligand

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-12-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.915870
Spacegroup name	P 21 21 21
Unit cell lengths	41.603, 48.347, 58.962
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.390 - 1.530
R-factor	0.2062
Rwork	0.204
R-free	0.24500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2oss
RMSD bond length	0.016
RMSD bond angle	2.161
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER (2.8.2)
Refinement software	REFMAC (5.8.0232)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	58.900	58.900	1.610
High resolution limit [Å]	1.520	4.820	1.520
Rmerge		0.036	0.746
Rmeas	0.054	0.040	0.810
Rpim	0.022	0.017	0.311
Number of reflections	18722	678	2686
<I/σ(I)>	15.1	13.2	1
Completeness [%]	99.9	99.8	100
Redundancy	6.3	5.4	6.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	277	30% PEG1000 0.1M MIB pH 7.0