6PYE

Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 2 complexed with NR160

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-03-31
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.98
Spacegroup name	P 1 21 1
Unit cell lengths	55.000, 83.130, 88.590
Unit cell angles	90.00, 98.33, 90.00

Refinement procedure

Resolution	60.318 - 1.480
R-factor	0.16521452676
Rwork	0.164
R-free	0.18243
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5eem
RMSD bond length	0.006
RMSD bond angle	0.840
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.320	1.530
High resolution limit [Å]	1.480	1.480
Rmerge	0.080	0.570
Rpim	0.052	0.402
Number of reflections	127210	12643
<I/σ(I)>	9.3
Completeness [%]	97.2	95.7
Redundancy	3.2	2.8
CC(1/2)	0.996	0.646

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	10 mg/mL zCD2 protein, 2 mM NR160 inhibitor, 0.2 M ammonium citrate tribasic, pH 7.0, 20% w/v PEG3350, 1:1 ratio protein to precipitant