4Z1Q

Crystal structure of the first bromodomain of human BRD4 bound to benzotriazolo-diazepine scaffold

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2015-02-23
Detector	RAYONIX MX300HS
Wavelength(s)	1.000
Spacegroup name	P 1
Unit cell lengths	30.293, 39.501, 57.230
Unit cell angles	83.07, 75.35, 89.85

Refinement procedure

Resolution	50.000 - 1.399
R-factor	0.2053
Rwork	0.203
R-free	0.24230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Internal model
RMSD bond length	0.022
RMSD bond angle	2.064
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.8.0069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.450
High resolution limit [Å]	1.399	3.020	1.399
Rmerge	0.071	0.035	0.428
Rmeas	0.100	0.050	0.606
Rpim	0.071	0.035	0.428
Total number of observations	75841
Number of reflections	42635
<I/σ(I)>	10.9
Completeness [%]	84.9	92.2	54.6
Redundancy	1.8	2	1.1
CC(1/2)		0.993	0.617

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.2 M sodium chloride, 0.1 M Bis-Tris pH 6.5, and 25% polyethylene glycol (PEG) 3350