4QR3

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	2012-10-18
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97931
Spacegroup name	P 21 21 21
Unit cell lengths	32.236, 47.326, 78.903
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.075 - 1.374
R-factor	0.1791
Rwork	0.178
R-free	0.20420
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.121
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]			1.280
High resolution limit [Å]	1.210	3.580	1.210
Rmerge	0.152	0.126	0.806
Rmeas		0.149	1.136
Number of reflections	56002	2528	2351
<I/σ(I)>	4.83	9.9	0.68
Completeness [%]	78.5	92.2	20.3

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