8D9B

Crystal Structure of Danio rerio histone deacetylase 6 catalytic domain 2 complexed with fluorinated inhibitor 9

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	74.783, 91.468, 96.627
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.140 - 1.630
R-factor	0.1834
Rwork	0.182
R-free	0.21970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5eem
RMSD bond length	0.007
RMSD bond angle	0.926
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]	96.630	1.660
High resolution limit [Å]	1.630	1.630
Number of reflections	540144	24172
<I/σ(I)>	14.6
Completeness [%]	99.8
Redundancy	6.5
CC(1/2)	0.998	0.905

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		286	10mg/mL HDAC6 Protein, 0.09 M Bis-tris (pH 6.0), 0.18 M KSCN, 18% PEG 3350, 2,5-hexanediol (mixture of isomers)