6HTT

Crystal structure of Schistosoma mansoni HDAC8 complexed with a benzohydroxamate inhibitor 7

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	2015-06-07
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97779
Spacegroup name	P 1
Unit cell lengths	70.400, 70.500, 98.330
Unit cell angles	75.80, 77.71, 85.53

Refinement procedure

Resolution	47.820 - 1.748
R-factor	0.1514
Rwork	0.150
R-free	0.18300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4bz5
RMSD bond length	0.006
RMSD bond angle	0.798
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]	47.820	1.811
High resolution limit [Å]	1.748	1.748
Rmerge	0.042	0.294
Number of reflections	169968	16485
<I/σ(I)>	11.8	2.32
Completeness [%]	93.8	90.67
Redundancy	1.8	1.8
CC(1/2)	0.998	0.822

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