8CKF

Crystal Structure of the first bromodomain of human BRD4 L94C variant in complex with racemic 3,5-dimethylisoxazol ligand

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-09-16
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979499
Spacegroup name	P 21 21 21
Unit cell lengths	33.540, 46.889, 78.577
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.290 - 1.880
R-factor	0.2237
Rwork	0.222
R-free	0.25960
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.540
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.290	1.930
High resolution limit [Å]	1.880	1.880
Rmerge	0.229	2.308
Number of reflections	10601	744
<I/σ(I)>	5.97	1.04
Completeness [%]	99.9	97.47
Redundancy	12.7
CC(1/2)	0.994	0.722

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	0.15 M Ammonium sulfate, 0.1 M Bis-Tris pH 5.5