7JKW

Bromodomain-containing protein 4 (BRD4) bromodomain 1 (BD1) complexed with ZN1-99

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	2019-06-22
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 21 21 21
Unit cell lengths	38.187, 42.229, 90.627
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.490 - 1.200
R-factor	0.17
Rwork	0.169
R-free	0.18490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3mxf
RMSD bond length	0.014
RMSD bond angle	1.831
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]	19.490	1.220
High resolution limit [Å]	1.200	1.200
Rmerge	0.051	0.415
Rmeas	0.056	0.453
Rpim	0.021	0.178
Total number of observations	320240
Number of reflections	46415	2103
<I/σ(I)>	17.3
Completeness [%]	99.6	93.4
Redundancy	6.9	6
CC(1/2)	0.999	0.947

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	277	0.2M LiSO4, 0.1M Tris-HCl pH 8.5, 16-20% PEG 4000