6UHU

Crystal Structure of Danio rerio Histone Deacetylase 10 in Complex with 5-[(3-aminopropyl)amino]pentylboronic acid

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	2019-06-05
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.92
Spacegroup name	P 31 2 1
Unit cell lengths	80.550, 80.550, 244.817
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	60.610 - 2.800
R-factor	0.1992
Rwork	0.196
R-free	0.25400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5td7
RMSD bond length	0.002
RMSD bond angle	0.609
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	69.760	2.901
High resolution limit [Å]	2.800	2.800
Rmerge	0.348	1.800
Rpim	0.180	0.974
Number of reflections	23533	2305
<I/σ(I)>	8.5	3.3
Completeness [%]	100.0
Redundancy	9.2
CC(1/2)	0.953	0.502

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	10 mg/mL zHDAC10, 5 mM inhibitor 4, 1:1000 trypsin:zHDAC10, 0.15 M potassium phosphate monobasic, 0.05 M potassium phosphate dibasic, 20% PEG3350, seeded with zHDAC10 microcrystals