6HIE

The ATAD2 bromodomain in complex with compound 17

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-03-22
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.000030
Spacegroup name	P 65 2 2
Unit cell lengths	80.230, 80.230, 137.472
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.865 - 2.050
R-factor	0.2035
Rwork	0.202
R-free	0.23870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5f36
RMSD bond length	0.007
RMSD bond angle	0.991
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.14_3211: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.865	2.170
High resolution limit [Å]	2.050	2.050
Rmeas	0.061	0.846
Number of reflections	31256	5041
<I/σ(I)>	18.24	2.29
Completeness [%]	99.9	99.4
Redundancy	6.93	7.05
CC(1/2)	0.999	0.827

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