5HJC

BRD3 second bromodomain in complex with histone H3 acetylation at K18

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	2014-11-08
Detector	MARRESEARCH
Wavelength(s)	0.9791
Spacegroup name	P 61 2 2
Unit cell lengths	79.768, 79.768, 95.262
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	28.852 - 2.600
R-factor	0.2195
Rwork	0.217
R-free	0.26910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2oo1
RMSD bond length	0.002
RMSD bond angle	0.637
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.640
High resolution limit [Å]	2.600	7.050	2.600
Rmerge	0.186	0.106	0.796
Number of reflections	5939
<I/σ(I)>	7
Completeness [%]	99.5	94.5	100
Redundancy	6.7	5.8	7.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277	30%(w/v) polyethylene glycol methyl ether 5000, 0.2 M ammonium sulfate, 0.1 M MES, 0.1 M guanidine hydrochloride