4HXL

Brd4 Bromodomain 1 complex with 3-CYCLOHEXYL-N-{3-(2-OXO-2,3-DIHYDRO-1,3-THIAZOL-4-YL)-5-[(THIOPHEN-2-YLSULFONYL)AMINO]PHENYL}PROPANAMIDE inhibitor

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	2012-10-21
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	32.100, 47.110, 79.050
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.279 - 1.520
R-factor	0.171
Rwork	0.170
R-free	0.19140
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.144
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.1.4)
Refinement software	PHENIX (1.8_1069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.279		1.560
High resolution limit [Å]	1.520	6.800	1.520
Rmerge	0.040	0.033	0.132
Number of reflections		333	2597
<I/σ(I)>	21.49	35.36	9.42
Completeness [%]	99.1	83	99.4

Crystallization Conditions

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