5CQ7

Crystal structure of the bromodomain of bromodomain adjacent to zinc finger domain protein 2B (BAZ2B) in complex with N,N-dimethylquinoxaline-6-carboxamide (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	82.850, 96.560, 57.880
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.510 - 1.860
R-factor	0.1767
Rwork	0.174
R-free	0.23000
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]	42.510	42.510	1.910
High resolution limit [Å]	1.860	8.320	1.860
Rmerge	0.044	0.017	0.595
Rpim	0.028	0.011	0.367
Total number of observations	128725	1550	10097
Number of reflections	37326
<I/σ(I)>	16.4	52.3	2.2
Completeness [%]	97.7	95.9	99.3
Redundancy	3.4	3.6	3.6
CC(1/2)	0.999	0.998	0.786

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