6HI3

The ATAD2 bromodomain in complex with compound 4

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	2017-12-17
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.000031
Spacegroup name	P 65 2 2
Unit cell lengths	78.839, 78.839, 134.831
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.971 - 2.400
R-factor	0.2947
Rwork	0.292
R-free	0.33680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5f36
RMSD bond length	0.009
RMSD bond angle	1.168
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]	47.971	2.540
High resolution limit [Å]	2.400	2.400
Rmeas	0.187	1.024
Number of reflections	18376	2956
<I/σ(I)>	12.43	1.66
Completeness [%]	99.9	99.9
Redundancy	6.64	7.05
CC(1/2)	0.993	0.839

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