5CQ8

Crystal structure of the bromodomain of bromodomain adjacent to zinc finger domain protein 2B (BAZ2B) in complex with 4'-Hydroxyacetophenone (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	2013-03-10
Detector	PSI PILATUS 6M
Wavelength(s)	0.987
Spacegroup name	C 2 2 21
Unit cell lengths	81.759, 97.216, 58.147
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.660 - 1.651
R-factor	0.1935
Rwork	0.192
R-free	0.22160
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]	29.070	29.070	1.680
High resolution limit [Å]	1.650	9.030	1.650
Rmerge	0.066	0.027	0.735
Rpim	0.028	0.011	0.353
Total number of observations	178006	1222	4720
Number of reflections	27756
<I/σ(I)>	15.1	47.6	1.7
Completeness [%]	98.2	97.4	74
Redundancy	6.4	6	4.6
CC(1/2)	0.999	0.999	0.890

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.7	277	31.5% PEG600 , 0.1M MES pH 6.7