4TYL

Fragment-Based Screening of the Bromodomain of ATAD2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2012-12-10
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.98
Spacegroup name	P 65 2 2
Unit cell lengths	79.492, 79.492, 137.508
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.183 - 1.850
R-factor	0.1637
Rwork	0.161
R-free	0.19720
RMSD bond length	0.018
RMSD bond angle	1.494
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.183	1.920
High resolution limit [Å]	1.850	1.850
Rmerge	0.063	0.860
Number of reflections	22647
<I/σ(I)>	20.37	3.61
Completeness [%]	99.9	99.5
Redundancy	23.4	23.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	291	0.1 M Bis-Tris, pH 5.5, 2.5 M (NH4)2SO4. Ligand-free crystals grown at 277K, then soaked with ligand at 291K