6VEO

ATAD2B bromodomain in complex with 4-({[(3R,4R)-4-{[3-methyl-5-(5-methylpyridin-3-yl)-2-oxo-1,2-dihydro-1,7-naphthyridin-8-yl]amino}piperidin-3-yl]oxy}methyl)-1lambda~6~-thiane-1,1-dione (compound 38)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	BRUKER D8 QUEST
Temperature [K]	100
Detector technology	CMOS
Collection date	2018-03-20
Detector	BRUKER PHOTON 100
Wavelength(s)	1.5418
Spacegroup name	P 61 2 2
Unit cell lengths	76.358, 76.358, 102.312
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.240 - 2.400
R-factor	0.1965
Rwork	0.194
R-free	0.25140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3lxj
RMSD bond length	0.005
RMSD bond angle	0.546
Data reduction software	PROTEUM
Data scaling software	PROTEUM
Phasing software	PHASER
Refinement software	PHENIX (1.17.1-3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.240	2.427
High resolution limit [Å]	2.400	2.400
Rmerge	0.020	0.654
Number of reflections	13029	597
<I/σ(I)>	21.51
Completeness [%]	99.6
Redundancy	2
CC(1/2)	1.000	0.021

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	277	25% PEG3350, 0.25 M ammonium sulfate, 0.1 M Bis-Tris, pH 5.5