7P3S

Crystal structure of Schistosoma mansoni HDAC8 complexed with a benzohydroxamate inhibitor 12

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-11-21
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.006365
Spacegroup name	P 1
Unit cell lengths	70.390, 70.390, 97.940
Unit cell angles	78.05, 75.57, 85.69

Refinement procedure

Resolution	46.515 - 1.546
R-factor	0.1703
Rwork	0.169
R-free	0.19340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4bz5
RMSD bond length	0.006
RMSD bond angle	0.849
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]	46.520	1.640
High resolution limit [Å]	1.546	1.546
Rmerge	0.057	0.477
Number of reflections	235033	37886
<I/σ(I)>	7.74	1.35
Completeness [%]	90.2	89.7
Redundancy	1.9	1.9
CC(1/2)	0.997	0.575

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