6WYQ

Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 1 (CD1) K330L mutant complexed with 4-iodo-SAHA

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	2019-11-02
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.98
Spacegroup name	P 1 21 1
Unit cell lengths	53.050, 123.790, 55.100
Unit cell angles	90.00, 113.52, 90.00

Refinement procedure

Resolution	39.139 - 1.900
R-factor	0.178405609415
Rwork	0.176
R-free	0.22282
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB 5EEF
RMSD bond length	0.007
RMSD bond angle	0.846
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]	39.140	1.968
High resolution limit [Å]	1.900	1.900
Rmerge	0.091	0.271
Rpim	0.071	0.231
Number of reflections	39267	3884
<I/σ(I)>	5.2	2
Completeness [%]	77.9
Redundancy	2.4
CC(1/2)	0.981	0.829

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		294	10 mg/mL HDAC6 Protein 0.2 M Magnesium Chloride Hexahydrate 20% PEG 3350 1:1 ratio protein to precipitant solution