6UFN

Crystal Structure of Danio rerio Histone Deacetylase 10 in Complex with 7-[(3-aminopropyl)amino]heptan-2-one

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	80.547, 80.547, 246.201
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	28.740 - 2.700
R-factor	0.1925
Rwork	0.190
R-free	0.22830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5td7
RMSD bond length	0.002
RMSD bond angle	0.497
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.740	2.800
High resolution limit [Å]	2.700	2.700
Rmerge	0.120	0.758
Rpim	0.057	0.363
Number of reflections	26215	2554
<I/σ(I)>	14.5	2.5
Completeness [%]	99.8
Redundancy	9.9
CC(1/2)	0.998	0.847

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	10 mg/mL zHDAC10, 5 mM inhibitor 2, 1:1000 trypsin:zHDAC10, 0.1 M potassium phosphate monobasic, 0.1 M potassium phosphate dibasic, 20% PEG3350, seeded with zHDAC10 microcrystals, one hour at room temperature