5CP5

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 21 21 21
Unit cell lengths	35.670, 47.340, 77.580
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.410 - 1.790
R-factor	0.1966
Rwork	0.194
R-free	0.24230
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.489
Data reduction software	MOSFLM
Data scaling software	Aimless (0.5.12)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0124)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.340	47.340	1.830
High resolution limit [Å]	1.790	8.950	1.790
Rmerge	0.076	0.063	0.267
Rpim	0.023	0.019	0.084
Total number of observations	136769	1348	8105
Number of reflections	11567
<I/σ(I)>	21.2	28.9	8.3
Completeness [%]	89.0	99.7	100
Redundancy	11.8	9.9	10.9
CC(1/2)	0.998	0.998	0.985

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	20% PEG3350, 0.2M (NH4)2SO4, 0.1M HEPES, 10% EtGhly, pH7.5