6UO5

Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 1 (CD1) Y363F mutant complexed with AR-42

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	2019-06-08
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.98
Spacegroup name	P 21 21 21
Unit cell lengths	54.569, 60.546, 121.972
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	60.986 - 1.439
R-factor	0.17517285659
Rwork	0.174
R-free	0.19651
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5eef
RMSD bond length	0.006
RMSD bond angle	0.818
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.986	1.490
High resolution limit [Å]	1.439	1.440
Rmerge	0.052	0.747
Rpim	0.022	0.316
Number of reflections	73858	7242
<I/σ(I)>	19.2	2.2
Completeness [%]	99.9
Redundancy	6.6
CC(1/2)	1.000	0.872

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	10 mg/ml HDAC6 CD1 2 mM Inhibitor 0.2 M sodium phosphate dibasic dihydride 20% PEG 3350 1:1 ratio protein to precipitant