6ZW1

X-ray structure of Danio rerio histone deacetylase 6 (HDAC6) CD2 in complex with an inhibitor SW101

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	90
Detector technology	PIXEL
Collection date	2019-01-16
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.918
Spacegroup name	P 21 21 2
Unit cell lengths	83.933, 94.158, 51.487
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.080 - 1.130
R-factor	0.1399
Rwork	0.140
R-free	0.15860
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6r0k
RMSD bond length	0.014
RMSD bond angle	1.748
Data reduction software	XDS
Data scaling software	XDS
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.200
High resolution limit [Å]	1.130	1.130
Number of reflections	152836	24308
<I/σ(I)>	12.78	1.73
Completeness [%]	99.8
Redundancy	6.5
CC(1/2)	0.999	0.744

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	283	21% PEG 3350 (Sigma-Aldrich), 0.2 M KSCN (Hampton research), 0.1 M Bis-Tris (Sigma-Aldrich) at pH 6.5.