6HSG

Crystal structure of Schistosoma mansoni HDAC8 H292M mutant complexed with NCC-149

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-11-11
Detector	DECTRIS PILATUS3 X 2M
Wavelength(s)	0.872900
Spacegroup name	P 1
Unit cell lengths	70.800, 70.830, 98.350
Unit cell angles	78.31, 75.80, 85.98

Refinement procedure

Resolution	43.480 - 1.846
R-factor	0.2088
Rwork	0.206
R-free	0.25320
RMSD bond length	0.008
RMSD bond angle	0.887
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]	43.480	1.912
High resolution limit [Å]	1.846	1.846
Rmerge	0.155	0.793
Number of reflections	151492	14080
<I/σ(I)>	5.5	1.37
Completeness [%]	97.2	89.93
Redundancy	3.6	3.5
CC(1/2)	0.989	0.465

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