5CUD

Crystal structure of the bromodomain of bromodomain adjacent to zinc finger domain protein 2B (BAZ2B) in complex with 6-CHLOROPURINE (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)	0.9201
Spacegroup name	C 2 2 21
Unit cell lengths	82.011, 96.724, 57.843
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.615 - 1.750
R-factor	0.1891
Rwork	0.188
R-free	0.22600
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]	28.920	28.920	1.780
High resolution limit [Å]	1.750	8.740	1.750
Rmerge	0.048	0.024	0.934
Rpim	0.020	0.010	0.406
Total number of observations	151664	1368	5668
Number of reflections	23194
<I/σ(I)>	19.9	58.9	1.8
Completeness [%]	98.0	97.6	76
Redundancy	6.5	6.1	5.4
CC(1/2)	0.999	1.000	0.815

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