5CPE

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	2015-03-27
Detector	PSI PILATUS 6M
Wavelength(s)	0.97776
Spacegroup name	P 1 21 1
Unit cell lengths	30.060, 45.820, 47.740
Unit cell angles	90.00, 96.72, 90.00

Refinement procedure

Resolution	47.410 - 1.620
R-factor	0.1607
Rwork	0.159
R-free	0.18680
RMSD bond length	0.012
RMSD bond angle	1.657
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]	47.410	47.410	1.640
High resolution limit [Å]	1.620	8.700	1.620
Rmerge	0.047	0.068	0.083
Rpim	0.020	0.028	0.035
Total number of observations	103425	781	5423
Number of reflections	16363
<I/σ(I)>	31.5	55.1	17.5
Completeness [%]	98.5	99.5	98
Redundancy	6.3	6.4	6.5
CC(1/2)	0.998	0.990	0.995

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.2	277	20% PEG3350, 0.2M NaNO3, 0.1M HEPES,10% EtGhly, pH7.2