6DL2

BRD4 bromodomain 1 in complex with HYB157

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2015-04-24
Detector	RAYONIX MX-300
Wavelength(s)	0.9787
Spacegroup name	P 21 21 21
Unit cell lengths	37.512, 43.130, 79.306
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.910 - 1.470
R-factor	0.198
Rwork	0.197
R-free	0.21600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4lyi
RMSD bond length	0.009
RMSD bond angle	0.910
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.500
High resolution limit [Å]	1.470	3.990	1.470
Rmerge	0.050	0.028	0.191
Rmeas	0.054	0.031	0.207
Rpim	0.021	0.013	0.078
Number of reflections	22421	1054	1111
<I/σ(I)>	13.5
Completeness [%]	98.9	82.9	99.6
Redundancy	6.9	5.6	6.8
CC(1/2)		0.999	0.981

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	16% Peg 3350, 0.2 M Potassium Chloride