7U8Z

Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 2 (CD2) complexed with fluorinated peptoid inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-11-23
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.98
Spacegroup name	P 1 21 1
Unit cell lengths	78.340, 95.130, 98.139
Unit cell angles	90.00, 98.73, 90.00

Refinement procedure

Resolution	56.480 - 1.850
R-factor	0.1742
Rwork	0.172
R-free	0.21540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5eem
RMSD bond length	0.007
RMSD bond angle	0.924
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	56.480	1.916
High resolution limit [Å]	1.850	1.850
Number of reflections	205228	19929
<I/σ(I)>	5.4
Completeness [%]	98.1
Redundancy	2.6
CC(1/2)	0.980	0.720

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	10 mg/mL HDAC6 protein, 2% v/v Tacsimate pH 8.0, 0.1 M Tris pH 8.5, and 16% w/v PEG 3,350