8QAL

Crystal Structure of the first bromodomain of BRD4 in complex with acetyl-pyrrole derivative compound 83

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	2022-11-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	37.213, 44.668, 77.734
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.867 - 1.300
R-factor	0.147
Rwork	0.146
R-free	0.17070
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.055
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]	38.870	1.320
High resolution limit [Å]	1.300	1.300
Rmerge	0.083	0.807
Rmeas	0.087	0.851
Rpim	0.027	0.266
Total number of observations	312245	14659
Number of reflections	31103	1472
<I/σ(I)>	15.3	3.6
Completeness [%]	95.7
Redundancy	10	10
CC(1/2)	0.999	0.857

Crystallization Conditions

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