5CU8

Crystal structure of the bromodomain of bromodomain adjacent to zinc finger domain protein 2B (BAZ2B) in complex with 2-Amino-6-chlorobenzothiazole (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	2014-05-20
Detector	PSI PILATUS 6M
Wavelength(s)	0.92001
Spacegroup name	C 2 2 21
Unit cell lengths	82.360, 96.650, 57.920
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.540 - 2.050
R-factor	0.1854
Rwork	0.183
R-free	0.22970
Structure solution method	MOLECULAR REPLACEMENT
Data scaling software	Aimless (0.2.17)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.540	42.540	2.100
High resolution limit [Å]	2.050	9.170	2.050
Rmerge	0.117	0.064	0.704
Rpim	0.049	0.027	0.292
Total number of observations	94643	1153	7101
Number of reflections	14611
<I/σ(I)>	10.8	25.6	2.9
Completeness [%]	98.6	99.1	98.7
Redundancy	6.5	5.8	6.7
CC(1/2)	0.996	0.996	0.900

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	277	20% PEG6000, 10% ethylene glycol, 0.1M MES pH 6.0, 0.1M calcium chloride