8EX3

Plasmodium falciparum M1 in complex with inhibitor 9aa

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2017-03-16
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	P 21 21 21
Unit cell lengths	75.440, 108.950, 118.166
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.050 - 1.600
R-factor	0.1694
Rwork	0.168
R-free	0.19580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ebg
RMSD bond length	0.007
RMSD bond angle	0.896
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.520	1.630
High resolution limit [Å]	1.600	1.600
Number of reflections	128781	6289
<I/σ(I)>	8.8
Completeness [%]	100.0
Redundancy	7.4
CC(1/2)	0.997	0.313

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	20-30% poly(ethylene glycol) (PEG)8000, 0.1 M Tris pH 7.5-8.5, 0.2 M MgCl2, 10% glycerol