5CQA

Crystal structure of the bromodomain of bromodomain adjacent to zinc finger domain protein 2B (BAZ2B) in complex with N-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-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	83.160, 96.940, 58.110
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.200 - 2.130
R-factor	0.1776
Rwork	0.175
R-free	0.22220
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]	37.220	37.220	2.190
High resolution limit [Å]	2.130	9.530	2.130
Rmerge	0.156	0.034	0.792
Rpim	0.067	0.015	0.344
Total number of observations	83872	1019	5985
Number of reflections	13238
<I/σ(I)>	16.3	49.4	3.2
Completeness [%]	98.4	97.9	98.5
Redundancy	6.3	5.8	6.3
CC(1/2)	0.996	0.999	0.713

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