8EZ4

Plasmodium falciparum M17 in complex with inhibitor 9aa

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	2018-08-22
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.95373
Spacegroup name	P 21 21 21
Unit cell lengths	173.940, 176.600, 230.901
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.470 - 1.890
R-factor	0.1793
Rwork	0.177
R-free	0.21640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3kqz
RMSD bond length	0.009
RMSD bond angle	1.183
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (v1.20.1-4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.470	1.960
High resolution limit [Å]	1.890	1.890
Number of reflections	556049	52897
<I/σ(I)>	6.3
Completeness [%]	99.5
Redundancy	6.9
CC(1/2)	0.997	0.683

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	30-40% PEG400, 0.1 M Tris pH 7.5-8.5, 0.2 M Li2SO4