7Q6U

Crystal structure of the bromodomain of ATAD2 with phenol HTS hit (cpd 6)

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	79.039, 79.039, 137.850
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.570 - 1.950
R-factor	0.1865
Rwork	0.186
R-free	0.19930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	internal model
RMSD bond length	0.010
RMSD bond angle	0.880
Data scaling software	Aimless (0.2.17)
Phasing software	AMoRE
Refinement software	BUSTER (2.11.5)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	68.930	68.930	2.110
High resolution limit [Å]	1.950	5.170	1.950
Rmerge	0.095	0.026	0.667
Rmeas	0.104	0.029	0.738
Rpim	0.042	0.012	0.308
Total number of observations	112343	6417	20292
Number of reflections	19205	1198	3832
<I/σ(I)>	17	50.5	2.9
Completeness [%]	99.8	99.5	99.1
Redundancy	5.8	5.4	5.3
CC(1/2)	0.999	1.000	0.747

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.25	298	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.