43EA

Crystal structure of Aspergillus fumigatus histone deacetylase Hos3 in complex with T2383

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-06-02
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9786
Spacegroup name	I 2 2 2
Unit cell lengths	69.980, 108.430, 165.490
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	82.750 - 1.980
R-factor	0.196
Rwork	0.194
R-free	0.23420
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.965
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	82.750	2.050
High resolution limit [Å]	1.980	1.980
Rmerge	0.035	0.415
Rmeas	0.050	0.588
Rpim	0.035	0.415
Number of reflections	44076	4228
<I/σ(I)>	14.28	2.41
Completeness [%]	99.4	98.71
Redundancy	2	2
CC(1/2)	0.999	0.521

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	289	20% (w/v) polyacrylic acid 5100, 100 mM HEPES-NaOH pH 7.0, 20 mM MgCl2.