7P2V

Crystal structure of Schistosoma mansoni HDAC8 in complex with a 4-chlorophenyl-spiroindoline capped hydroxamate-based inhibitor, bound to a novel site

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	P 41 21 2
Unit cell lengths	71.140, 71.140, 186.911
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.140 - 2.250
R-factor	0.2136
Rwork	0.212
R-free	0.25150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4bz5
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.19_4092)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.140	39.140	2.320
High resolution limit [Å]	2.250	9.000	2.250
Rmerge	0.449	0.091	3.704
Rmeas	0.458	0.094	3.788
Rpim	0.091	0.020	0.788
Total number of observations		8858	48104
Number of reflections	23731	461	2117
<I/σ(I)>	5.4	10.6	1.2
Completeness [%]	100.0	99.1	100
Redundancy	24.9	19.2	22.7
CC(1/2)	0.996	0.999	0.426

Crystallization Conditions

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