6HU2

Crystal structure of Schistosoma mansoni HDAC8 complexed with a benzohydroxamate inhibitor 11

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-09-05
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.976252
Spacegroup name	P 1
Unit cell lengths	71.290, 71.330, 99.080
Unit cell angles	75.72, 78.17, 85.61

Refinement procedure

Resolution	48.431 - 1.986
R-factor	0.1578
Rwork	0.156
R-free	0.19720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4bz5
RMSD bond length	0.008
RMSD bond angle	0.834
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]	48.440	2.057
High resolution limit [Å]	1.986	1.986
Rmerge	0.074	0.653
Number of reflections	122278	11555
<I/σ(I)>	11.91	1.79
Completeness [%]	95.7	90.46
Redundancy	3.5	3.3
CC(1/2)	0.997	0.653

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