6S25

Crystal Structure of the first bromodomain of BRD4 in complex with a benzodiazepine ligand

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-02-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9762
Spacegroup name	P 21 21 21
Unit cell lengths	37.247, 44.228, 78.512
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.500 - 1.100
R-factor	0.1246
Rwork	0.124
R-free	0.14480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2oss
RMSD bond length	0.015
RMSD bond angle	1.981
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]	28.510	28.510	1.160
High resolution limit [Å]	1.100	3.480	1.100
Rmerge		0.044	0.421
Rmeas	0.070	0.048	0.493
Rpim	0.028	0.019	0.251
Number of reflections	53306	1871	7537
<I/σ(I)>	13.9	12.2	1.8
Completeness [%]	99.6	99.7	97.7
Redundancy	5.8	5.8	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	20% PEG6000 10% ethylene glycol 0.2M lithium chloride