6HU3

Crystal structure of Schistosoma mansoni HDAC8 complexed with a triazole hydroxamate inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-02-25
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.072522
Spacegroup name	P 1
Unit cell lengths	70.640, 70.430, 97.920
Unit cell angles	75.48, 78.20, 86.17

Refinement procedure

Resolution	48.945 - 1.655
R-factor	0.1633
Rwork	0.162
R-free	0.19350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4bz5
RMSD bond length	0.008
RMSD bond angle	0.898
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]	48.950	1.715
High resolution limit [Å]	1.655	1.655
Rmerge	0.043	0.886
Number of reflections	196636	18437
<I/σ(I)>	14.93	1.23
Completeness [%]	92.3	86.22
Redundancy	3.7	3.6
CC(1/2)	0.999	0.509

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.2 M NA,K L-TARTRATE, 21% (W/V) PEG3350