8QAN

Crystal Structure of the first bromodomain of BRD4 in complex with acetyl-pyrrole derivative compound 79

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	37.062, 44.476, 78.105
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.053 - 1.250
R-factor	0.1555
Rwork	0.154
R-free	0.17570
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.118
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]	39.053	1.270
High resolution limit [Å]	1.250	1.250
Rmerge	0.094	1.215
Rmeas	0.098	1.267
Rpim	0.028	0.355
Total number of observations		21120
Number of reflections	35800	1710
<I/σ(I)>	14	2.4
Completeness [%]	98.2
Redundancy	12.4	12.4
CC(1/2)	0.999	0.793

Crystallization Conditions

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