4QR4

Brd4 Bromodomain 1 complex with its novel inhibitors

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	2013-01-27
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9793
Spacegroup name	P 21 21 21
Unit cell lengths	32.210, 47.220, 78.730
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.495 - 1.280
R-factor	0.1634
Rwork	0.163
R-free	0.17680
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.181
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]			1.200
High resolution limit [Å]	1.130	3.370	1.130
Rmerge	0.053	0.032	0.316
Rmeas		0.040	0.408
Number of reflections	75298	3007	6748
<I/σ(I)>	10.41	26.58	2.66
Completeness [%]	86.2	92.2	47.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	3.6M Naformate, 10% glycerol, vapor diffusion, hanging drop, temperature 293K