6HU0

Crystal structure of Schistosoma mansoni HDAC8 complexed with a benzohydroxamate inhibitor 9

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	70.690, 70.730, 98.120
Unit cell angles	75.51, 78.08, 85.55

Refinement procedure

Resolution	47.993 - 1.746
R-factor	0.1907
Rwork	0.189
R-free	0.22630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4bz5
RMSD bond length	0.007
RMSD bond angle	0.846
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]	48.000	1.809
High resolution limit [Å]	1.746	1.746
Rmerge	0.126	0.600
Number of reflections	175146	16560
<I/σ(I)>	13.94	2.2
Completeness [%]	95.8	90.4
Redundancy	3.3	3.2
CC(1/2)	0.989	0.826

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