7Q6V

Crystal structure of the bromodomain of ATAD2 with triazolopyridine (cpd 14)

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	79.124, 79.124, 137.997
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.620 - 1.960
R-factor	0.1881
Rwork	0.187
R-free	0.20570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	internal model
RMSD bond length	0.010
RMSD bond angle	0.900
Data scaling software	Aimless (0.4.8)
Phasing software	AMoRE
Refinement software	BUSTER (2.11.6)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.620	48.620	2.100
High resolution limit [Å]	1.960	5.550	1.960
Rmerge	0.065	0.025	0.411
Rmeas	0.071	0.028	0.489
Rpim	0.030	0.012	0.258
Total number of observations	100672	5106	9732
Number of reflections	18579	927	3056
<I/σ(I)>	19.4	53.9	3
Completeness [%]	98.0	97.2	91.1
Redundancy	5.4	5.5	3.2
CC(1/2)	0.999	0.999	0.785

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.