5CRZ

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	34.920, 47.340, 78.370
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.520 - 2.120
R-factor	0.2274
Rwork	0.226
R-free	0.25670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3mxf
RMSD bond length	0.007
RMSD bond angle	1.108
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]	78.370	78.370	2.180
High resolution limit [Å]	2.120	8.990	2.120
Rmerge	0.097	0.063	0.251
Rpim	0.039	0.027	0.094
Total number of observations	54180	863	5202
Number of reflections	7346
<I/σ(I)>	10.8	16.4	5.7
Completeness [%]	94.1	97.8	99.7
Redundancy	7.4	6.5	8.1
CC(1/2)	0.993	0.991	0.985

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	277	20% PEG3350, 0.2M NaNO3, 0.1M HEPES, 10% EtGhly, pH 8.0