7F96

Plasmodium falciparum Prolyl-tRNA Synthetase (PfPRS) in Complex with L-proline and compound L95

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-09-29
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9785
Spacegroup name	P 32 2 1
Unit cell lengths	103.610, 103.610, 128.040
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.542 - 2.577
R-factor	0.1568
Rwork	0.155
R-free	0.19140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ydq
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.15rc2_3428)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.542	2.640
High resolution limit [Å]	2.577	2.580
Rmerge	0.062	0.819
Rmeas	0.084	0.844
Number of reflections	25534	1720
<I/σ(I)>	26.1	3.7
Completeness [%]	99.4	92.5
Redundancy	19.5	17.1
CC(1/2)	1.000	0.930

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	0.2 M Alcohols (0.2M 1,6-Hexanediol, 0.2M 1-Butanol, 0.2M 1,2-Propanediol, 0.2M 2-Propanol, 0.2M 1,4-Butanediol, 0.2M 1,3-Propanediol), 0.1 M Buffer (Tris (base); BICINE) and 30 % v/v Precipitant Mix (40% v/v Ethylene glycol; 20% w/v PEG 8000)