4QR5

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	31.740, 47.200, 79.270
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.353 - 1.410
R-factor	0.1707
Rwork	0.169
R-free	0.19440
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.164
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]			1.320
High resolution limit [Å]	1.250	3.720	1.250
Rmerge	0.088	0.030	0.934
Rmeas		0.036	1.224
Number of reflections	59372	2380	6504
<I/σ(I)>	10.26	35.89	1.2
Completeness [%]	92.3	98.4	62.3

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