6V1L

Crystal structure of the first bromodomain (BD1) of human BRD4 bound to BI9564

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	CCD
Collection date	2018-04-04
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	41.940, 51.290, 52.510
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.770 - 2.100
R-factor	0.1739
Rwork	0.171
R-free	0.22360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3mxf
RMSD bond length	0.008
RMSD bond angle	1.014
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.11.1-2575_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	32.770	32.770	2.150
High resolution limit [Å]	2.100	9.390	2.100
Rmerge	0.139	0.029	0.518
Rmeas	0.153	0.032	0.571
Total number of observations	40278
Number of reflections	6961	90	483
<I/σ(I)>	19.7	42.6	8.12
Completeness [%]	99.7	91.8	99.8
Redundancy	5.786	4.367	5.801
CC(1/2)	0.996	0.998	0.876

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.2 M (NH4)2SO4, 0.1 M Tris (pH 8.5), and 25% PEG 3350