5CRM

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	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2015-04-10
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97923
Spacegroup name	P 21 21 21
Unit cell lengths	34.490, 47.310, 77.980
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.450 - 1.990
R-factor	0.16695
Rwork	0.165
R-free	0.20084
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.486
Data reduction software	MOSFLM
Data scaling software	Aimless (0.5.12)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0131)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.310	47.310	2.040
High resolution limit [Å]	1.990	9.120	1.990
Rmerge	0.048	0.032	0.100
Rpim	0.022	0.015	0.044
Total number of observations	50862	590	3772
Number of reflections	8601
<I/σ(I)>	24.5	31.3	12.6
Completeness [%]	92.9	94.8	99.3
Redundancy	5.9	4.8	6
CC(1/2)	0.999	0.999	0.994

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277	20% PEG3350, 0.2M NaNO3, 0.1M HEPES, 10% EtGhly, PH 6.5