4TTE

Crystal structure of ATAD2A bromodomain complexed with methyl 3-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	193
Detector technology	CCD
Collection date	2013-06-20
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.11587
Spacegroup name	P 65 2 2
Unit cell lengths	79.310, 79.310, 137.381
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	68.680 - 1.800
R-factor	0.184
Rwork	0.183
R-free	0.19700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3dai
RMSD bond length	0.013
RMSD bond angle	1.482
Data scaling software	Aimless (0.1.27)
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.570	48.570	1.840
High resolution limit [Å]	1.800	9.000	1.800
Rmerge	0.083	0.026	0.980
Rpim	0.018	0.007	0.280
Total number of observations	519476	4316	18370
Number of reflections	24459
<I/σ(I)>	25	50.6	2.5
Completeness [%]	100.0	98.5	100
Redundancy	21.2	16.4	13
CC(1/2)	0.999	1.000	0.804

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	298	2.1-2.4M Ammonium Sulfate, 0.1M Bis-Tris pH5.5, 10% Glycerol