7RUI

Bromodomain-containing protein 4 (BRD4) bromodomain 1 (BD1) complexed with XR844

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-04-15
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.0332
Spacegroup name	P 21 21 21
Unit cell lengths	38.158, 42.303, 90.557
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.360 - 1.350
R-factor	0.1702
Rwork	0.169
R-free	0.18950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3mxf
RMSD bond length	0.019
RMSD bond angle	1.954
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.300	1.370
High resolution limit [Å]	1.350	1.350
Rmerge	0.081	0.363
Rmeas	0.089	0.438
Rpim	0.036	0.239
Total number of observations	188859
Number of reflections	31930	1219
<I/σ(I)>	11.7
Completeness [%]	97.0	77.5
Redundancy	5.9	3.2
CC(1/2)	0.995	0.832

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	289	1.6 M ammonium sulfate, 0.1 M HEPES, pH 7.5, 0.1 M sodium chloride