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BRD4 in complex with ERK5 inhibitor XMD8-92

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-04-22
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.969
Spacegroup name	P 32 2 1
Unit cell lengths	53.923, 53.923, 89.320
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.700 - 1.700
R-factor	0.1891
Rwork	0.187
R-free	0.23267
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2oss
RMSD bond length	0.019
RMSD bond angle	1.888
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.700	1.730
High resolution limit [Å]	1.700	1.700
Rmerge	0.081	0.960
Number of reflections	17138
<I/σ(I)>	14.4	2.3
Completeness [%]	100.0	100
Redundancy	10.3	10.4
CC(1/2)	1.000	0.910

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	278	BRD4 10mg/ml 30w/v Jeffamine ED-2001 0.1M HEPES pH7.0