7O2P

Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 2 in complex with ITF3756

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-12-12
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97856
Spacegroup name	P 1 21 1
Unit cell lengths	48.483, 90.753, 71.964
Unit cell angles	90.00, 95.64, 90.00

Refinement procedure

Resolution	45.420 - 1.900
R-factor	0.1978
Rwork	0.195
R-free	0.26090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5eek
RMSD bond length	0.009
RMSD bond angle	1.593
Data reduction software	XDS (VERSION Mar 15, 2019 BUILT=20191015)
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.250	1.940
High resolution limit [Å]	1.900	1.900
Rmerge	0.176	1.977
Rmeas	0.191	2.136
Rpim	0.072	0.803
Number of reflections	48867	3154
<I/σ(I)>	7.2	1
Completeness [%]	100.0	100
Redundancy	7	6.9
CC(1/2)	0.996	0.608

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	0.1 M Bis-Tris propane pH 7.5, 0.2 M sodium nitrate, 20 % (w/v) PEG 3350