4DON

Brd4 Bromodomain 1 complex with a fragment 3,4-Dihydro-3-methyl-2(1H)-quinazolinon

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	2011-12-20
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	32.840, 47.000, 78.730
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.309 - 1.520
R-factor	0.2016
Rwork	0.201
R-free	0.21830
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.952
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.1.4)
Refinement software	PHENIX (1.7_650)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.310		1.420
High resolution limit [Å]	1.520	4.000	1.340
Rmerge	0.186
Rmeas		0.178	1.254
Number of reflections	19456	1131	3955
<I/σ(I)>	3.8	8.28	0.87
Completeness [%]	97.8	94.8	87.9

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