5D0C

Crystal Structure of the first bromodomain of human BRD4 in complex with benzo[cd]indol-2(1H)-one ligand

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2014-09-08
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97915
Spacegroup name	P 1 21 1
Unit cell lengths	30.030, 46.270, 47.440
Unit cell angles	90.00, 96.74, 90.00

Refinement procedure

Resolution	47.110 - 1.490
R-factor	0.1654
Rwork	0.165
R-free	0.18330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3mxf
RMSD bond length	0.011
RMSD bond angle	1.583
Data reduction software	MOSFLM
Data scaling software	Aimless (0.5.9)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0124)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.110	47.110	1.520
High resolution limit [Å]	1.490	8.180	1.490
Rmerge	0.060	0.059	0.100
Rpim	0.026	0.035	0.041
Total number of observations	134610	385	6788
Number of reflections	19102
<I/σ(I)>	23.9	21.3	15.2
Completeness [%]	90.8	61	96.5
Redundancy	7	4.3	6.9
CC(1/2)	0.996	0.984	0.993

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	20% PEG3350, 0.2M NaNO3, 0.1M HEPES, 10% EtGhly,pH 7.5