5CY9

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	OTHER
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-06-22
Detector	PSI PILATUS 6M
Wavelength(s)	0.97852
Spacegroup name	P 31
Unit cell lengths	54.050, 54.050, 50.690
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.810 - 1.550
R-factor	0.16501
Rwork	0.163
R-free	0.19788
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3mxf
RMSD bond length	0.011
RMSD bond angle	1.512
Data reduction software	MOSFLM
Data scaling software	Aimless (0.5.9)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0131)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.810	46.810	1.580
High resolution limit [Å]	1.550	8.490	1.550
Rmerge	0.064	0.058	0.356
Rpim	0.023	0.018	0.155
Total number of observations	169111	1565	6538
Number of reflections	21754
<I/σ(I)>	14.7	33.6	3.2
Completeness [%]	90.5	99.8	95.2
Redundancy	7.8	10.6	5.9
CC(1/2)	0.999	0.995	0.934

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.8	277	20% PEG3350, 0.2M NaCl, 0.1M HEPES, 10% EtGhly,pH 7.8