8G1Z

Crystal Structure of Danio rerio histone deacetylase 6 catalytic domain 2 complexed with inhibitor Mz317

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-02-17
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9792
Spacegroup name	P 1 21 1
Unit cell lengths	55.657, 48.390, 74.521
Unit cell angles	90.00, 106.18, 90.00

Refinement procedure

Resolution	71.569 - 1.870
R-factor	0.2083
Rwork	0.205
R-free	0.25460
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.804
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]	71.570	1.910
High resolution limit [Å]	1.870	1.870
Rmerge	0.280	1.308
Rpim	0.237	1.164
Number of reflections	31171	1813
<I/σ(I)>	7.6	1.1
Completeness [%]	98.3	91.1
Redundancy	3.7
CC(1/2)	0.974	0.389

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), 0.2 M NDSB-211