7P2T

Tetartohedrally twinned crystal structure of Schistosoma mansoni HDAC8 in complex with a tricyclic thieno[3,2-b]indole capped hydroxamate-based inhibitor, bromine derivative

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 11.2C
Synchrotron site	ELETTRA
Beamline	11.2C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-08-04
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00
Spacegroup name	C 1 2 1
Unit cell lengths	99.205, 99.003, 178.585
Unit cell angles	90.00, 91.30, 90.00

Refinement procedure

Resolution	48.063 - 2.300
R-factor	0.2794
R-free	0.29400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4bz5
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	178.539	48.063	2.420
High resolution limit [Å]	2.300	7.270	2.300
Rmerge		0.090	1.346
Rmeas	0.226	0.098	1.470
Rpim	0.087	0.038	0.583
Total number of observations	501220	15747	69613
Number of reflections	76754	2514	11162
<I/σ(I)>	4.6	9.6	1.2
Completeness [%]	100.0	99.5	100
Redundancy	6.5	6.3	6.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277.15	20-22% PEG 3350, 200mM sodium/potassium tartrate