6DVO

Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 2 in complex with Bavarostat

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	2017-06-15
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97946
Spacegroup name	P 65
Unit cell lengths	97.230, 97.230, 78.900
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.102 - 1.980
R-factor	0.1706
Rwork	0.168
R-free	0.21580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5eem
RMSD bond length	0.004
RMSD bond angle	0.714
Data reduction software	iMOSFLM
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	84.200	84.200	2.030
High resolution limit [Å]	1.980	9.070	1.980
Rmerge	0.312	0.058	1.740
Total number of observations	282074	3578	19863
Number of reflections	29613	337	2079
<I/σ(I)>	8	31.3	1.9
Completeness [%]	100.0	99.9	100
Redundancy	9.5	10.6	9.6
CC(1/2)	0.990	0.999	0.655

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	200 mM L-proline; 100 mM HEPES (pH 7.5); 24% PEG 1,500