6R0K

X-ray structure of Danio rerio histone deacetylase 6 (HDAC6) CD2 in complex with a inhibitor SS208

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	84.028, 93.886, 51.679
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.940 - 1.150
R-factor	0.17039
Rwork	0.170
R-free	0.17823
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5eek
RMSD bond length	0.009
RMSD bond angle	1.646
Data reduction software	XDS
Data scaling software	pointless
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.220
High resolution limit [Å]	1.150	1.150
Rmerge	0.055	0.960
Number of reflections	138875	21216
<I/σ(I)>	15.13	1.79
Completeness [%]	95.3	91
Redundancy	6.8	6.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	283	19 % PEG 3350, 0.2 M KSCN, 0,1 M Bis Tris pH 6.5