6HTH

Crystal structure of Schistosoma mansoni HDAC8 complexed with a benzohydroxamate inhibitor 5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-04-04
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9801
Spacegroup name	P 1
Unit cell lengths	70.520, 70.555, 98.232
Unit cell angles	78.36, 75.84, 85.74

Refinement procedure

Resolution	46.757 - 1.950
R-factor	0.2128
Rwork	0.210
R-free	0.25720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4bz5
RMSD bond length	0.016
RMSD bond angle	1.364
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]	46.757	2.020
High resolution limit [Å]	1.950	1.950
Rmerge	0.174	0.779
Number of reflections	125331	12675
<I/σ(I)>	4.18	1.38
Completeness [%]	95.6	96.45
Redundancy	2.8	2.8
CC(1/2)	0.977	0.408

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