6SSZ

Structure of the Plasmodium falciparum falcipain 2 protease in complex with an (E)-chalcone inhibitor.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-01-27
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9763
Spacegroup name	P 32 2 1
Unit cell lengths	109.431, 109.431, 107.254
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	94.770 - 3.450
R-factor	0.258
Rwork	0.255
R-free	0.30800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2oul
Data reduction software	XDS
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	BUSTER

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	94.770	3.850
High resolution limit [Å]	3.450	3.450
Rmerge	0.204	2.310
Rmeas	0.209	2.378
Rpim	0.048	0.554
Number of reflections	6001	301
<I/σ(I)>	10.7	1.5
Completeness [%]	90.2	66.9
Redundancy	18.9	17.6
CC(1/2)	1.000	0.440

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	Mother liquor comprising 0.12 M of monosaccharides mixture (D-glucose; D-mannose; D-galactose; L-fucose; D-xylose; N-acetyl-D-glucosamine), 0.1 M Tris/Bicine (pH 8.5); 20% v/v glycerol, 10% w/v PEG 4000. Crystal soaked for 2 hours with (E)-chalcone #48 inhibitor. Inhibitor prepared in 100% DMSO, 100 mM concentration and then diluted to 1 mM in mother liquor for crystal soaking.