5CS8

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 21 21 21
Unit cell lengths	34.960, 47.220, 78.080
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.410 - 1.620
R-factor	0.1907
Rwork	0.189
R-free	0.21520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3mxf
RMSD bond length	0.013
RMSD bond angle	1.634
Data reduction software	MOSFLM
Data scaling software	Aimless (0.5.9)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0123)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	78.080	78.080	1.640
High resolution limit [Å]	1.620	8.860	1.620
Rmerge	0.057	0.061	0.197
Rpim	0.026	0.028	0.086
Total number of observations	87080	703	4734
Number of reflections	15614
<I/σ(I)>	15	26.9	5.4
Completeness [%]	91.1	99.7	99.8
Redundancy	5.6	5.1	5.8
CC(1/2)	0.998	0.992	0.984

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.3	277	20% PEG3350, 0.2M NaNO3, 0.1M HEPES, 10% EtGhly, pH 8.3