5CQT

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	29.840, 45.520, 47.150
Unit cell angles	90.00, 97.23, 90.00

Refinement procedure

Resolution	46.770 - 1.600
R-factor	0.1679
Rwork	0.167
R-free	0.19130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3mxf
RMSD bond length	0.011
RMSD bond angle	1.651
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]	46.770	46.770	1.630
High resolution limit [Å]	1.600	8.760	1.600
Rmerge	0.072	0.056	0.276
Rpim	0.033	0.023	0.122
Total number of observations	87849	703	4615
Number of reflections	15753
<I/σ(I)>	12.6	24.7	4.2
Completeness [%]	94.7	99.5	95.8
Redundancy	5.6	6.2	5.9
CC(1/2)	0.997	0.997	0.962

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