6C4G

Plasmepsin V from Plasmodium vivax bound to a transition state mimetic (WEHI-601)

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	2017-12-13
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9537
Spacegroup name	C 2 2 21
Unit cell lengths	61.541, 91.192, 176.038
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.996 - 2.390
R-factor	0.1931
Rwork	0.188
R-free	0.23810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4zl4
RMSD bond length	0.009
RMSD bond angle	1.015
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.8.0)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.996	48.996	2.530
High resolution limit [Å]	2.390	7.100	2.390
Rmerge	0.164	0.049	1.656
Rmeas	0.171	0.052	1.721
Number of reflections	19919	844	3046
<I/σ(I)>	12.98	41.55	1.44
Completeness [%]	99.4	99.8	96.5
Redundancy	13.301	11.853	13.41
CC(1/2)	0.998	0.999	0.564

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	0.2 M ammonium sulfate, 25% w/v PEG3350, 0.1 M Bis-Tris chloride, pH 5.5