6WVX

Crystal structure of the first bromodomain of human BRD4 with benzodiazepine inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-11-23
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.966
Spacegroup name	P 1
Unit cell lengths	30.430, 39.710, 57.820
Unit cell angles	82.21, 75.25, 89.86

Refinement procedure

Resolution	39.320 - 1.550
Rwork	0.217
R-free	0.24620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4z1s
RMSD bond length	0.009
RMSD bond angle	1.594
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.368	1.580
High resolution limit [Å]	1.550	1.550
Rmerge	0.089	0.531
Rmeas	0.126	0.751
Rpim	0.089	0.531
Number of reflections	33390	1696
<I/σ(I)>	3.2
Completeness [%]	88.7	90.2
Redundancy	1.5
CC(1/2)	0.987	0.601

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.18 M Triammonium Citrate, 20% (w/v) PEG 3350