7K6H

Crystal structure of the first bromodomain (BD1) of human BRD4 bound to XMD8-92

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	2017-04-05
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	41.820, 52.030, 57.270
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.635 - 1.500
R-factor	0.1662
Rwork	0.165
R-free	0.19030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7k6g
RMSD bond length	0.006
RMSD bond angle	0.871
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.12-2829_2829)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	28.635	28.635	1.540
High resolution limit [Å]	1.500	6.710	1.500
Rmerge	0.107	0.109	0.096
Rmeas	0.116	0.119	0.104
Total number of observations	144304
Number of reflections	20618	273	1515
<I/σ(I)>	18.6	17.77	15.63
Completeness [%]	99.9	98.6	100
Redundancy	6.999	5.538	7.059
CC(1/2)	0.991	0.978	0.992

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.2 M Ammonium acetate, 0.1 M Sodium citrate tribasic dihydrate pH 5.6, 30% w/v Polyethylene glycol 4,000