8G20

Crystal Structure of Danio rerio histone deacetylase 6 catalytic domain 2 complexed with inhibitor Mz327

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	2022-03-07
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97934
Spacegroup name	P 1
Unit cell lengths	48.244, 55.544, 74.399
Unit cell angles	73.00, 89.90, 82.82

Refinement procedure

Resolution	29.047 - 1.766
R-factor	0.1942
Rwork	0.193
R-free	0.23050
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.028
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.050	1.810
High resolution limit [Å]	1.766	1.776
Rmerge	0.131	0.552
Rpim		0.352
Number of reflections	69137	6517
<I/σ(I)>	5.4	1.5
Completeness [%]	96.1	89.2
Redundancy	2.7	2.6
CC(1/2)	0.986	0.649

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		286	0.1 M bis-Tris (pH 6.0), 0.2 M KSCN, 20% PEG 3350 (w/v), 3% (v/v) ethanol