6TLD

Crystal structure of Schistosoma mansoni HDAC8 complexed with a triazole hydroxamate inhibitor 2

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	2016-02-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.072522
Spacegroup name	P 1
Unit cell lengths	70.640, 70.720, 98.050
Unit cell angles	78.08, 75.69, 85.72

Refinement procedure

Resolution	50.000 - 1.610
R-factor	0.1674
Rwork	0.166
R-free	0.19530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4bz5
RMSD bond length	0.007
RMSD bond angle	0.855
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]	50.000	1.710
High resolution limit [Å]	1.610	1.610
Number of reflections	213325	32281
<I/σ(I)>	11.4	1.04
Completeness [%]	92.2	86.3
Redundancy	3.6	3.5
CC(1/2)	0.999	0.498

Crystallization Conditions

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