5F3A

Crystal structure of the bromodomain of human ATAD2 in complex with Compound A14

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-05-27
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1.00003
Spacegroup name	P 65 2 2
Unit cell lengths	79.938, 79.938, 137.533
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.788 - 1.599
R-factor	0.1807
Rwork	0.179
R-free	0.21000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3dai
RMSD bond length	0.008
RMSD bond angle	0.777
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER (2.5.7)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	69.228	48.788	1.690
High resolution limit [Å]	1.599	5.060	1.600
Rmerge		0.032	0.663
Rmeas	0.048
Rpim	0.011	0.008	0.155
Total number of observations	667289	20995	91690
Number of reflections	34993
<I/σ(I)>	35.8	81.4	5.1
Completeness [%]	99.6	99.9	97.5
Redundancy	19.1	16.2	18.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	277	2M (NH4)2SO4, 0.1M Bis-Tris pH 5.5