6HIB

The ATAD2 bromodomain in complex with compound 14

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	2017-10-27
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1.000031
Spacegroup name	P 65 2 2
Unit cell lengths	80.020, 80.020, 138.337
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.956 - 2.029
R-factor	0.2107
Rwork	0.208
R-free	0.23060
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5f36
RMSD bond length	0.008
RMSD bond angle	1.139
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.12_2829: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.956	2.150
High resolution limit [Å]	2.029	2.030
Rmeas	0.107	1.360
Number of reflections	32104	5177
<I/σ(I)>	13.42
Completeness [%]	99.8	99.2
Redundancy	5.67	5.04
CC(1/2)	0.999	0.523

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