8D98

Crystal Structure of Danio rerio histone deacetylase 6 catalytic domain 2 complexed with fluorinated inhibitor 5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-12-12
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.98
Spacegroup name	P 21 21 21
Unit cell lengths	74.923, 91.468, 96.920
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.280 - 1.660
R-factor	0.1839
Rwork	0.183
R-free	0.21140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5eem
RMSD bond length	0.007
RMSD bond angle	0.882
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	91.470	1.680
High resolution limit [Å]	1.660	1.660
Number of reflections	527507	23200
<I/σ(I)>	16.4
Completeness [%]	99.8
Redundancy	6.7
CC(1/2)	0.999	0.829

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		286	10mg/mL HDAC6, 0.09 M Bis-tris (pH 6.0), 0.18 M KSCN, 18% polyethylene glycol (PEG) 3350, 0.4% 1,3 propanediol