4TZ8

Structure of human ATAD2 bromodomain bound to fragment inhibitor

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	79.942, 79.942, 138.259
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	34.616 - 2.150
R-factor	0.2017
Rwork	0.198
R-free	0.23060
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3dai
RMSD bond length	0.002
RMSD bond angle	0.562
Data scaling software	HKL-2000
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.620	2.190
High resolution limit [Å]	2.150	2.150
Rmerge	0.113
Number of reflections	14730
<I/σ(I)>	13.19
Completeness [%]	99.3	97.71
Redundancy	23.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	277	0.1 M Bis-Tris, pH 5.5, 2.5 M (NH4)2SO4, crystals generated at 277 K, fragment soaked at 291 K overnight