6WYP

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-11-12
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.92
Spacegroup name	C 2 2 21
Unit cell lengths	66.029, 95.170, 119.710
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.251 - 2.400
R-factor	0.205098738814
Rwork	0.203
R-free	0.24272
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB 5EEF
RMSD bond length	0.003
RMSD bond angle	0.579
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]	54.260	2.486
High resolution limit [Å]	2.400	2.400
Rmerge	0.190	0.817
Rpim	0.119	0.507
Number of reflections	15104	1483
<I/σ(I)>	4.8
Completeness [%]	100.0
Redundancy	6.4
CC(1/2)	0.971	0.618

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		294	10 mg/mL HDAC6 Protein 0.2 M Potassium Sodium Tartrate Tetrahydrate 20% PEG 3350 1:1 ratio protein to precipitant solution