5CUA

Crystal structure of the bromodomain of bromodomain adjacent to zinc finger domain protein 2B (BAZ2B) in complex with 1-Acetyl-4-(4-hydroxyphenyl)piperazine (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	82.048, 97.499, 58.305
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.720 - 1.890
R-factor	0.1953
Rwork	0.194
R-free	0.23390
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]	29.150	29.150	1.930
High resolution limit [Å]	1.890	9.050	1.890
Rmerge	0.063	0.022	1.067
Rpim	0.027	0.009	0.476
Total number of observations	121479	1231	5611
Number of reflections	19032
<I/σ(I)>	16.7	57	1.5
Completeness [%]	98.9	97.4	86.1
Redundancy	6.4	6.1	5.3
CC(1/2)	0.999	1.000	0.767

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	277	30% PEG600, 0.1M MES pH 6.0