6V7A

Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 2 (CD2) complexed with NF2657

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
Wavelength(s)	0.98
Spacegroup name	P 2 21 21
Unit cell lengths	45.461, 64.871, 142.393
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	71.197 - 2.087
R-factor	0.195541735014
Rwork	0.193
R-free	0.23906
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5eem
RMSD bond length	0.007
RMSD bond angle	0.908
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]	71.200	2.160
High resolution limit [Å]	2.080	2.090
Rmerge	0.186	1.060
Rpim	0.081	0.451
Number of reflections	25731	2487
<I/σ(I)>	10.6	1.8
Completeness [%]	99.7	97.9
Redundancy	6.3	6.4
CC(1/2)	0.992	0.584

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	10 mg/mL HDAC6 CD2 Protein, 2 mM NF2657 Inhibitor, 4% Tascimate (pH 6.0), 12% PEG 3350, 1:1 ratio protein to precipitant