8A8Z

Crystal structure of Danio rerio HDAC6 CD2 in complex with in situ enzymatically hydrolyzed DFMO-based ITF5924

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 11.2C
Synchrotron site	ELETTRA
Beamline	11.2C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-03-09
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.283
Spacegroup name	P 1 21 1
Unit cell lengths	52.372, 118.924, 60.263
Unit cell angles	90.00, 93.87, 90.00

Refinement procedure

Resolution	47.880 - 1.600
R-factor	0.1568
Rwork	0.155
R-free	0.19030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5eek
RMSD bond length	0.010
RMSD bond angle	1.609
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 (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.880	1.630
High resolution limit [Å]	1.600	1.600
Rmerge	0.133	2.494
Rmeas	0.143
Rpim	0.052	1.356
Number of reflections	92341	4419
<I/σ(I)>	8.8	0.8
Completeness [%]	95.6	91.9
Redundancy	7.5	7.4
CC(1/2)	0.998	0.370

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277	0.1 M Na-citrate pH 6.5, 20% (v/v) PEG4000, 20% (v/v) isopropanol