5CQ5

Crystal structure of the bromodomain of bromodomain adjacent to zinc finger domain protein 2B (BAZ2B) in complex with 2,3-Ethylenedioxybenzoic Acid (SGC - Diamond I04-1 fragment screening)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-06-28
Detector	PSI PILATUS 6M
Wavelength(s)	0.987
Spacegroup name	C 2 2 21
Unit cell lengths	82.254, 96.600, 58.007
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.642 - 1.961
R-factor	0.1875
Rwork	0.186
R-free	0.21800
Structure solution method	MOLECULAR REPLACEMENT
Data scaling software	Aimless (0.1.29)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.000	29.000	2.010
High resolution limit [Å]	1.960	8.770	1.960
Rmerge	0.062	0.016	0.666
Rpim	0.029	0.007	0.469
Total number of observations	84050	1366	2505
Number of reflections	16625
<I/σ(I)>	18.8	90.5	1.3
Completeness [%]	98.2	97.6	85.2
Redundancy	5.1	6.2	2.4
CC(1/2)	0.999	1.000	0.541

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.3	277	25% PEG600 , 0.1M MES pH 6.3