6I7Y

Crystal Structure of the first bromodomain of BRD4 in complex with RT56

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	2017-06-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.92819
Spacegroup name	P 21 21 21
Unit cell lengths	37.738, 44.739, 79.563
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.850 - 1.000
R-factor	0.1251
Rwork	0.125
R-free	0.13070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2oss
RMSD bond length	0.016
RMSD bond angle	1.906
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER (2.5.7)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	28.850	27.379	1.050
High resolution limit [Å]	1.000	3.160	1.000
Rmerge	0.036	0.027	0.263
Rmeas	0.040	0.030	0.304
Rpim	0.016	0.012	0.150
Number of reflections	73523	2531	10583
<I/σ(I)>	22.8	19.3	2.9
Completeness [%]	99.9	99.5	99.7
Redundancy	5.8	5.8	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	20% PEG3350 10% ethylene glycol 0.1M bis-tris-propane pH 7.5 0.2M sodium sulfate