6UIL

Crystal Structure of Danio rerio Histone Deacetylase 10 in Complex with 7-[(3-aminopropyl)amino]-1,1,1-trifluoroheptan-2-one

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-05-17
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97946
Spacegroup name	P 31 2 1
Unit cell lengths	80.980, 80.980, 242.822
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.900 - 2.850
R-factor	0.2472
Rwork	0.244
R-free	0.30640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5td7
RMSD bond length	0.003
RMSD bond angle	0.667
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]	70.130	2.950
High resolution limit [Å]	2.850	2.850
Rmerge	0.109	1.384
Rpim	0.056	0.704
Number of reflections	22377	2209
<I/σ(I)>	14.9	1.5
Completeness [%]	99.8
Redundancy	8
CC(1/2)	0.981	0.589

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, 0.2 M potassium phosphate monobasic, 20% PEG3350, and 0.5% (w/v) n-dodecyl-B-D-maltoside