6C7R

BRD4 BD1 in complex with compound CF53

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2014-07-19
Detector	RAYONIX MX300HE
Wavelength(s)	1.0781
Spacegroup name	P 1 21 1
Unit cell lengths	30.377, 41.471, 47.981
Unit cell angles	90.00, 94.87, 90.00

Refinement procedure

Resolution	17.710 - 1.500
R-factor	0.21
Rwork	0.209
R-free	0.24100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4lyi
RMSD bond length	0.010
RMSD bond angle	0.960
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.530
High resolution limit [Å]	1.500	4.070	1.500
Rmerge	0.047	0.038	0.114
Rmeas	0.053	0.042	0.126
Rpim	0.023	0.019	0.053
Total number of observations	101260
Number of reflections	18133	817	876
<I/σ(I)>	18.7
Completeness [%]	95.1	80.7	94.4
Redundancy	5.6	4.9	5.7
CC(1/2)		0.996	0.986

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	20% peg 3350, 0.2M Potassium Chloride