5CUB

Crystal structure of the bromodomain of bromodomain adjacent to zinc finger domain protein 2B (BAZ2B) in complex with 314268-40-1 (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	82.800, 96.590, 57.850
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.400 - 2.100
R-factor	0.1748
Rwork	0.173
R-free	0.21540
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]	41.400	41.400	2.150
High resolution limit [Å]	2.100	9.390	2.100
Rmerge	0.076	0.025	0.660
Rpim	0.032	0.012	0.279
Total number of observations	89704	1094	6552
Number of reflections	13869
<I/σ(I)>	18.1	59.1	2.8
Completeness [%]	99.8	98.6	99.7
Redundancy	6.5	5.9	6.5
CC(1/2)	0.999	0.998	0.859

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