8QAR

Crystal Structure of the first bromodomain of BRD4 in complex with acetyl-pyrrole derivative compound 98

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	37.320, 44.380, 78.415
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.208 - 1.500
R-factor	0.1676
Rwork	0.166
R-free	0.20080
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.053
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]	78.420	1.530
High resolution limit [Å]	1.500	1.500
Rmerge	0.150	1.187
Rmeas	0.156	1.242
Rpim	0.045	0.360
Total number of observations	265637	12284
Number of reflections	21574	1052
<I/σ(I)>	9.6	2.2
Completeness [%]	100.0
Redundancy	12.3	11.7
CC(1/2)	0.994	0.770

Crystallization Conditions

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