6HSK

Crystal structure of a human HDAC8 L6 loop mutant complexed with Quisinostat

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-09-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97857
Spacegroup name	P 32
Unit cell lengths	106.390, 106.390, 82.030
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	37.470 - 2.096
R-factor	0.1538
Rwork	0.152
R-free	0.18900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1t67
RMSD bond length	0.008
RMSD bond angle	0.868
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.080	2.171
High resolution limit [Å]	2.096	2.096
Rmerge	0.160	1.213
Number of reflections	60783	6011
<I/σ(I)>	7.27	1.08
Completeness [%]	99.7	97.52
Redundancy	5.8	5.5
CC(1/2)	0.991	0.484

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1 M Bis Tris Propane pH 7.5, 0.2 M NaNO3, 17-21% PEG 3350