8QAP

Crystal Structure of the first bromodomain of BRD4 in complex with acetyl-pyrrole derivative compound 2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 11.2C
Synchrotron site	ELETTRA
Beamline	11.2C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-11-28
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	37.101, 44.369, 78.005
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.002 - 1.400
R-factor	0.1526
Rwork	0.151
R-free	0.18580
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.942
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.370	1.420
High resolution limit [Å]	1.400	1.400
Rmerge	0.109	1.449
Rmeas	0.114	1.511
Rpim	0.033	0.422
Total number of observations	318947	16195
Number of reflections	26131	1286
<I/σ(I)>	12.5	2.1
Completeness [%]	100.0
Redundancy	12.2	12.6
CC(1/2)	0.998	0.767

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	16% PEG 3350, 20% ethylene glycol