6HI6

The ATAD2 bromodomain in complex with compound 9

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	2016-11-14
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.999870
Spacegroup name	P 65 2 2
Unit cell lengths	79.340, 79.340, 136.212
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.371 - 1.640
R-factor	0.212
Rwork	0.211
R-free	0.23470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5f36
RMSD bond length	0.008
RMSD bond angle	1.111
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.14_3211: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.371	1.740
High resolution limit [Å]	1.640	1.640
Rmeas	0.071	2.025
Number of reflections	58570	9239
<I/σ(I)>	19.33
Completeness [%]	99.5	97.2
Redundancy	10.34	9.45
CC(1/2)	1.000	0.471

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