5F36

Crystal structure of the bromodomain of human ATAD2 in complex with Compound A12

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	79.804, 79.804, 137.220
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.691 - 1.500
R-factor	0.17
Rwork	0.169
R-free	0.18950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3dai
RMSD bond length	0.009
RMSD bond angle	1.105
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	69.112	48.691	1.580
High resolution limit [Å]	1.500	4.740	1.500
Rmerge		0.031	0.818
Rmeas	0.045
Rpim	0.010	0.008	0.198
Total number of observations	793117	25480	104413
Number of reflections	42035
<I/σ(I)>	35	84.8	4.3
Completeness [%]	99.7	99.9	98.2
Redundancy	18.9	16.5	17.7

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