8TQ0

Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 2 complexed with (R)-Lipoic Acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-07-10
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.98
Spacegroup name	P 21 21 21
Unit cell lengths	74.894, 92.156, 96.666
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.600 - 2.400
R-factor	0.2099
Rwork	0.207
R-free	0.24840
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.554
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]	29.600	2.490
High resolution limit [Å]	2.400	2.400
Rmerge	0.218	0.665
Number of reflections	26674	2782
<I/σ(I)>	8.7	4.9
Completeness [%]	98.7
Redundancy	9.2
CC(1/2)	0.993	0.965

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	10 mg/mL HDAC6, 0.2 M potassium citrate tribasic and 20% (w/v) polyethylene glycol 3,350