5CTL

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	34.640, 47.340, 77.960
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.460 - 2.510
R-factor	0.20262
Rwork	0.201
R-free	0.22687
RMSD bond length	0.012
RMSD bond angle	1.567
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]	47.340	47.340	2.610
High resolution limit [Å]	2.510	9.050	2.510
Rmerge	0.121	0.091	0.246
Rpim	0.045	0.031	0.091
Total number of observations	33047	1101	3700
Number of reflections	4435
<I/σ(I)>	10.3	16.2	5.7
Completeness [%]	94.0	99.7	97.7
Redundancy	7.5	8.2	7.4
CC(1/2)	0.993	0.998	0.982

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	277	20% PEG3350, 0.2M NaNO3, 0.1M HEPES, 10% EtGhly,pH 7.0