6MR5

Crystal Structure of Danio rerio histone deacetylase 6 catalytic domain 2 in complex with a mercaptoacetamide-based inhibitor

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	2018-06-05
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97917
Spacegroup name	C 1 2 1
Unit cell lengths	159.010, 46.460, 96.400
Unit cell angles	90.00, 119.19, 90.00

Refinement procedure

Resolution	47.762 - 1.850
R-factor	0.1916
Rwork	0.190
R-free	0.22590
RMSD bond length	0.003
RMSD bond angle	0.663
Data reduction software	iMOSFLM
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	84.160	84.160	1.890
High resolution limit [Å]	1.850	9.060	1.850
Rmerge	0.100	0.048	0.692
Total number of observations	168669
Number of reflections	52293	504	3225
<I/σ(I)>	7.5
Completeness [%]	98.9	99.8	99.6
Redundancy	3.2	3	3.3
CC(1/2)	0.991	0.992	0.642

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.04 M citrate / 0.06 M Bis-Tris propane (pH 6.4) 20% Peg 3,350