7RMD

Crystal structure of the first bromodomain of human BRD4 in complex with SJ001011461-1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-06-24
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	36.634, 44.740, 78.236
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.120 - 1.180
R-factor	0.1544
Rwork	0.153
R-free	0.17350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3mxf
RMSD bond length	0.018
RMSD bond angle	1.730
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER (1.19rc5_4047)
Refinement software	PHENIX (1.19rc5_4047)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.120	1.222
High resolution limit [Å]	1.180	1.180
Rmerge		0.361
Number of reflections	42281	3600
<I/σ(I)>	22.09
Completeness [%]	98.2	85.3
Redundancy	10.2	6.8
CC(1/2)	0.999	0.948

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M Bis-Tris, pH 6.8, 20% PEG3350, 15% ethylene glycol