7K6G

Crystal structure of the first bromodomain (BD1) of human BRD4 bound to ERK5-IN-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	CCD
Collection date	2017-04-26
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.997
Spacegroup name	P 21 21 21
Unit cell lengths	42.240, 59.630, 123.510
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.470 - 1.700
R-factor	0.1718
Rwork	0.171
R-free	0.20420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4o74
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	34.470	34.470	1.740
High resolution limit [Å]	1.700	7.600	1.700
Rmerge	0.095	0.048	0.743
Rmeas	0.102	0.053	0.799
Total number of observations	254243
Number of reflections	34775	462	2476
<I/σ(I)>	14.71	30.15	3.09
Completeness [%]	99.0	98.7	98.3
Redundancy	7.311	6	7.409
CC(1/2)	0.998	0.996	0.887

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	291	0.2 M Ammonium sulphate, 0.1 M Tris (pH 8.5), 25 % w/v PEG 3,350