5DX4

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 BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-09-07
Detector	PSI PILATUS 6M
Wavelength(s)	0.97852
Spacegroup name	P 21 21 21
Unit cell lengths	38.830, 48.440, 77.420
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.060 - 2.300
R-factor	0.2166
Rwork	0.215
R-free	0.23910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3mxf
RMSD bond length	0.009
RMSD bond angle	1.302
Data reduction software	MOSFLM
Data scaling software	Aimless (0.5.14)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0131)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	77.420	77.420	2.380
High resolution limit [Å]	2.300	8.910	2.300
Rmerge	0.114	0.086	0.188
Total number of observations	29759	497	2658
Number of reflections	6577
<I/σ(I)>	9.2	12.2	5.1
Completeness [%]	96.3	90	95.3
Redundancy	4.5	3.7	4.3
CC(1/2)	0.989	0.973	0.969

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	277	20% PEG3350, 0.2M NaNO3, 0.1M HEPES, 10% EtGhly,pH 7.0