6WSJ

Crystal Structure of Danio rerio histone deacetylase 6 catalytic domain 2 complexed with cyclopeptide des4.3.1

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	2020-02-12
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.98
Spacegroup name	P 2 21 21
Unit cell lengths	51.500, 84.000, 94.420
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	62.760 - 1.700
R-factor	0.1551
Rwork	0.154
R-free	0.17640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5eem
RMSD bond length	0.006
RMSD bond angle	0.963
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]	62.760	1.760
High resolution limit [Å]	1.700	1.700
Rmerge	0.126	0.619
Rpim	0.079	0.413
Number of reflections	45672	45672
<I/σ(I)>	9.8	3.8
Completeness [%]	100.0
Redundancy	6.4
CC(1/2)	0.994	0.845

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	10 mg/mL HDAC6 protein 0.2 M ammonium chloride and 20% polyethylene glycol (PEG) 3350 (w/v)