5CUC

Crystal structure of the bromodomain of bromodomain adjacent to zinc finger domain protein 2B (BAZ2B) in complex with N-Acetyl-2-phenylethylamine (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	2014-05-16
Detector	PSI PILATUS 6M
Wavelength(s)	0.92001
Spacegroup name	C 2 2 21
Unit cell lengths	85.120, 97.050, 57.990
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.310 - 1.850
R-factor	0.1951
Rwork	0.193
R-free	0.23020
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]	34.310	34.310	1.900
High resolution limit [Å]	1.850	8.270	1.850
Rmerge	0.044	0.023	0.619
Rpim	0.019	0.010	0.246
Total number of observations	137323	1669	10630
Number of reflections	20406
<I/σ(I)>	22	62.8	2.9
Completeness [%]	98.0	98.5	98.7
Redundancy	6.7	6.1	7.1
CC(1/2)	0.999	0.999	0.882

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