6HTI

Crystal structure of Schistosoma mansoni HDAC8 complexed with a benzohydroxamate inhibitor 6

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 1
Unit cell lengths	70.730, 70.730, 98.350
Unit cell angles	75.70, 78.01, 85.80

Refinement procedure

Resolution	48.125 - 1.693
R-factor	0.1981
Rwork	0.197
R-free	0.22900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4bz5
RMSD bond length	0.007
RMSD bond angle	0.908
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]	48.130	1.754
High resolution limit [Å]	1.693	1.693
Rmerge	0.107	0.891
Number of reflections	189854	17480
<I/σ(I)>	8.28	1.11
Completeness [%]	94.3	87.09
Redundancy	3.3	3.3
CC(1/2)	0.994	0.451

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