8BJK

X-ray structure of Danio rerio histone deacetylase 6 (HDAC6) CD2 in complex with an inhibitor CPD11352

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	LIQUID ANODE
Source details	BRUKER METALJET
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-03-05
Detector	Bruker PHOTON II
Wavelength(s)	1.34
Spacegroup name	P 2 21 21
Unit cell lengths	51.490, 83.780, 94.330
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	62.640 - 1.350
R-factor	0.17002
Rwork	0.168
R-free	0.20730
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6r0k
RMSD bond length	0.013
RMSD bond angle	1.454
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	62.640	1.370
High resolution limit [Å]	1.350	1.350
Rmerge	0.120
Rmeas	0.125
Rpim	0.032	0.923
Number of reflections	90048	4356
<I/σ(I)>	17.9	0.7
Completeness [%]	99.9	98.7
Redundancy	15
CC(1/2)	0.999	0.300

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	283	19% PEG 3350 (SIGMA-ALDRICH), 0.2 M KSCN (HAMPTON RESEARCH), 0.1 M BIS-TRIS Ph 6.5 (SIGMA-ALDRICH)