8GD4

Crystal Structure of Danio rerio histone deacetylase 6 catalytic domain 2 complexed with DMFO Inhibitor 6

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-10-19
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9793
Spacegroup name	P 21 21 21
Unit cell lengths	74.803, 92.364, 96.474
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.560 - 2.000
R-factor	0.1867
Rwork	0.185
R-free	0.22230
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.956
Data reduction software	XDS (1.20.1_4487)
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.216	2.070
High resolution limit [Å]	2.000	2.000
Number of reflections	90179	8857
<I/σ(I)>	7.3	2.5
Completeness [%]	99.5
Redundancy	1.9
CC(1/2)	0.993	0.851

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	10 mg/mL HDAC6 Protein, 0.04 M citric acid, 0.06 M bis-Tris propane (pH 5.0), 16% (w/v) polyethylene glycol 3,350