8D99

Crystal Structure of Danio rerio histone deacetylase 6 catalytic domain 2 complexed with fluorinated inhibitor 7

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	2021-02-09
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.98
Spacegroup name	P 21 21 21
Unit cell lengths	74.900, 95.576, 96.852
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.250 - 1.790
R-factor	0.1923
Rwork	0.191
R-free	0.21950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5eem
RMSD bond length	0.007
RMSD bond angle	0.873
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]	95.580	1.820
High resolution limit [Å]	1.790	1.790
Number of reflections	434665	21816
<I/σ(I)>	16
Completeness [%]	99.5
Redundancy	6.6
CC(1/2)	0.998	0.958

Crystallization Conditions

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