6UO7

Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 1 (CD1) K330L mutant complexed with AR-42

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-07-08
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.98
Spacegroup name	P 21 21 21
Unit cell lengths	55.000, 60.670, 121.830
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.987 - 1.395
R-factor	0.167093471164
Rwork	0.166
R-free	0.18440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5eef
RMSD bond length	0.005
RMSD bond angle	0.837
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]	42.987	1.440
High resolution limit [Å]	1.395	1.400
Rmerge	0.075	0.222
Rpim	0.032	0.094
Number of reflections	81863	8131
<I/σ(I)>	15.2	6.8
Completeness [%]	100.0
Redundancy	6.5
CC(1/2)	0.996	0.977

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 magnesium formate dihydrate 20% PEG 3350 1:1 ratio protein to precipitant