5COI

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	29.880, 45.560, 47.310
Unit cell angles	90.00, 96.87, 90.00

Refinement procedure

Resolution	32.700 - 1.620
R-factor	0.17373
Rwork	0.172
R-free	0.20012
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.478
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]	45.560	45.560	1.640
High resolution limit [Å]	1.620	8.850	1.620
Rmerge	0.092	0.099	0.310
Rpim	0.042	0.042	0.141
Total number of observations	79497	688	4410
Number of reflections	14489
<I/σ(I)>	12.1	20.7	4.7
Completeness [%]	89.0	99	96.9
Redundancy	5.5	6.1	5.6
CC(1/2)	0.994	0.986	0.960

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