7Q6T

Crystal structure of the bromodomain of ATAD2 with AZ13824374

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+
Temperature [K]	100
Detector technology	CCD
Collection date	2015-07-07
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5406
Spacegroup name	P 65 2 2
Unit cell lengths	79.414, 79.414, 139.478
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.970 - 2.050
R-factor	0.198
Rwork	0.197
R-free	0.21550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	internal model
RMSD bond length	0.010
RMSD bond angle	0.910
Data scaling software	Aimless (0.5.9)
Phasing software	AMoRE
Refinement software	BUSTER (2.11.6)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.970	48.970	2.160
High resolution limit [Å]	2.050	6.470	2.050
Rmerge	0.072	0.023	0.424
Rmeas	0.080	0.025	0.488
Rpim	0.034	0.011	0.236
Total number of observations	77135	2998	6624
Number of reflections	14932	640	1675
<I/σ(I)>	16.9	46.3	3.2
Completeness [%]	87.2	99.8	69.3
Redundancy	5.2	4.7	4
CC(1/2)	0.999	1.000	0.811

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.25	293	ATAD2 (981-1108) at 12 mg/ml in 25 mM Tris pH 9.7, 300 mM NaCl, 0.5 mM TCEP crystallised from 20% PEG 3350, 0.2 M ammonium sulfate, 0.1 M Bis-Tris pH 6.25. Ligands were introduced by soaking, cryo-protection with 20 % glycerol.