7FH2

Crystal structure of the first bromodomain of BRD4 in complex with 16D10

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-17A
Synchrotron site	Photon Factory
Beamline	BL-17A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-12-15
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.98
Spacegroup name	P 21 21 21
Unit cell lengths	73.010, 75.876, 110.803
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.630 - 2.492
R-factor	0.255
Rwork	0.253
R-free	0.29250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ajw
RMSD bond length	0.003
RMSD bond angle	0.626
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX ((1.12_2829: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.530	2.580
High resolution limit [Å]	2.490	2.490
Rmeas	0.125	1.254
Rpim	0.038	0.371
Number of reflections	21984	2089
<I/σ(I)>	12.7	2.3
Completeness [%]	99.3	95.56
Redundancy	10.9
CC(1/2)	0.998	0.953

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	13.4 mg/mL BRD4-BD1, 0.5 mM 16D10, 20% PEG 3350, 0.1 M Bis-Tris pH 6.5, 0.2 M ammonium sulfate