7UK2

Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 2 complexed with NN-390

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-09-23
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9792
Spacegroup name	P 2 21 21
Unit cell lengths	51.263, 83.135, 93.276
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	62.060 - 1.600
R-factor	0.1996
Rwork	0.199
R-free	0.22150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6csr
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX (1.20_4459)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	93.280	93.280	1.620
High resolution limit [Å]	1.600	8.740	1.600
Rmerge	0.268	0.094	1.125
Rmeas	0.293	0.105	1.234
Rpim	0.118	0.045	0.497
Total number of observations	330695	2048	14170
Number of reflections	53466	397	2432
<I/σ(I)>	8	17.8	1.7
Completeness [%]	99.5	99.7	92.5
Redundancy	6.2	5.2	5.8
CC(1/2)	0.975	0.991	0.594

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	12% PEG3350, 0.2M Potassium thiocyanate