7UTY

First bromodomain of BRD4 liganded with compound 2c

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	93
Detector technology	CCD
Collection date	2017-08-09
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.00000
Spacegroup name	P 21 21 21
Unit cell lengths	33.800, 47.570, 78.480
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.040 - 1.550
R-factor	0.1989
Rwork	0.196
R-free	0.24440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vbp
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.19_4092)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	31.040	1.590
High resolution limit [Å]	1.550	1.550
Rmeas	0.064	0.917
Number of reflections	18641	1341
<I/σ(I)>	14.7	2.9
Completeness [%]	98.0	97.5
Redundancy	4.6	4.5
CC(1/2)	0.998	0.932

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	292	0.2 M Ammonium sulfate, 0.1 M TRIS pH 8.5, 25% PEG 3350