6HSF

Crystal structure of Schistosoma mansoni HDAC8 mutant H292M complexed with PCI-34051

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	70.600, 70.670, 98.170
Unit cell angles	75.83, 78.25, 86.05

Refinement procedure

Resolution	43.370 - 1.899
R-factor	0.2136
Rwork	0.211
R-free	0.26510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4bz5
RMSD bond length	0.009
RMSD bond angle	1.001
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]	43.370	1.967
High resolution limit [Å]	1.899	1.899
Rmerge	0.154	1.087
Number of reflections	138765	13322
<I/σ(I)>	6.6	1.08
Completeness [%]	97.6	93.22
Redundancy	3.6	3.7
CC(1/2)	0.993	0.445

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