7TBC

Crystal structure of Plasmepsin X from Plasmodium falciparum in complex with WM382

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-10-15
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.95373
Spacegroup name	P 32 2 1
Unit cell lengths	109.320, 109.320, 118.310
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.620 - 2.760
R-factor	0.1982
Rwork	0.197
R-free	0.22800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7tbb
RMSD bond length	0.003
RMSD bond angle	0.561
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.630	2.910
High resolution limit [Å]	2.760	2.760
Rpim	0.030	0.496
Number of reflections	21289	2860
<I/σ(I)>	12.5
Completeness [%]	99.0	93.6
Redundancy	22.6	6.5
CC(1/2)	0.999	0.936

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	12.5% (v/v) 2-methyl-2,4-pentanediol, 0.1M bicine-tris pH 8.5, 2.85% (v/v) diethylene glycol, 6.35% (v/v) pentaethylene glycol, 12.5% (w/v) polyethylene glycol 1000, 12.5% (w/v) polyethylene glycol 3350, 5.2% (v/v) tetraethylene glycol, 4.1% (v/v) triethylene glycol