7SQM

Discovery and Preclinical Pharmacology of INE963, A Potent and Fast-Acting Blood-Stage Antimalarial with a High Barrier to Resistance and Potential for Single-Dose Cure in Uncomplicated Malaria

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-03-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.99999
Spacegroup name	P 21 21 21
Unit cell lengths	73.026, 77.045, 86.308
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.480 - 1.780
R-factor	0.1749
Rwork	0.173
R-free	0.20460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2vuw
RMSD bond length	0.011
RMSD bond angle	1.180
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	AMoRE
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	57.480	1.844
High resolution limit [Å]	1.780	1.780
Rmerge	0.220	1.975
Rpim	0.068	0.565
Number of reflections	47421	63
<I/σ(I)>	9.93	3.13
Completeness [%]	100.0	99.79
Redundancy	12.8	12.9
CC(1/2)	0.996	0.900

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION		294	0.1M NA CITRATE PH5, 20% PEG6K