6HIA

The ATAD2 bromodomain in complex with compound 13

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	2017-09-21
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.999990
Spacegroup name	P 65 2 2
Unit cell lengths	79.139, 79.139, 138.031
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.569 - 1.897
R-factor	0.2064
Rwork	0.205
R-free	0.23150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5f36
RMSD bond length	0.007
RMSD bond angle	1.065
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]	39.569	2.010
High resolution limit [Å]	1.897	1.900
Rmeas	0.060	0.857
Number of reflections	38116	6072
<I/σ(I)>	21.15	1.95
Completeness [%]	99.4	98.1
Redundancy	5.75	5.59
CC(1/2)	1.000	0.773

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