7RUH

Bromodomain-containing protein 4 (BRD4) bromodomain 2 (BD2) complexed with XR844

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2021-07-23
Detector	RAYONIX MX-300
Wavelength(s)	0.9787
Spacegroup name	P 2 21 21
Unit cell lengths	32.980, 53.168, 72.481
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.900 - 1.700
R-factor	0.1849
Rwork	0.183
R-free	0.21800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6c7q
RMSD bond length	0.019
RMSD bond angle	1.830
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]	19.910	1.730
High resolution limit [Å]	1.700	1.700
Rmerge	0.040	0.351
Rmeas	0.043	0.379
Rpim	0.017	0.142
Number of reflections	14416	752
<I/σ(I)>	27.8
Completeness [%]	99.1	97.1
Redundancy	7.1	6.9
CC(1/2)	0.999	0.976

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	0.1 M Bis-Tris, pH 6.5, 26% PEG2000 MME