6DVL

Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 2 in complex with DDK-115

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	CCD
Collection date	2017-08-01
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97918
Spacegroup name	P 1 21 1
Unit cell lengths	54.982, 82.601, 88.910
Unit cell angles	90.00, 98.49, 90.00

Refinement procedure

Resolution	60.206 - 2.100
R-factor	0.1774
Rwork	0.176
R-free	0.20270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5eem
RMSD bond length	0.003
RMSD bond angle	0.594
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.12_2829: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.210	2.160
High resolution limit [Å]	2.100	2.100
Rmerge	0.236	1.266
Rpim	0.142	0.735
Number of reflections	45551
<I/σ(I)>	5.8
Completeness [%]	98.8
Redundancy	3.4
CC(1/2)	0.967	0.545

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	400 mM NaF; 15% PEG 3,350