6UOB

Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 1 (CD1) K330L mutant complexed with Resminostat

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-07-08
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.98
Spacegroup name	P 21 21 21
Unit cell lengths	67.270, 102.620, 112.900
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.450 - 1.580
R-factor	0.185207062797
Rwork	0.184
R-free	0.20774
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5eef
RMSD bond length	0.006
RMSD bond angle	0.875
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]	56.450	1.630
High resolution limit [Å]	1.580	1.580
Rmerge	0.145	2.032
Rpim	0.062	0.880
Number of reflections	106861	10560
<I/σ(I)>	9.8	1.9
Completeness [%]	99.8	99.6
Redundancy	6.5	6.2
CC(1/2)	0.997	0.502

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	10 mg/ml HDAC6 CD1 2 mM Inhibitor 0.1 M ammonium citrate tribasic (pH 7.0) 12% PEG 3350 1:1 ratio protein to precipitant