7F97

Plasmodium falciparum Prolyl-tRNA Synthetase (PfPRS) in Complex with L-proline and compound L97

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	2018-09-17
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9786
Spacegroup name	P 21 21 21
Unit cell lengths	82.020, 140.600, 187.090
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.902 - 2.394
R-factor	0.1778
Rwork	0.175
R-free	0.23150
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]	46.870	2.530
High resolution limit [Å]	2.390	2.390
Rmeas	0.137	2.547
Number of reflections	86094	13406
<I/σ(I)>	12.7	0.72
Completeness [%]	99.5	97.1
Redundancy	9.3
CC(1/2)	1.000	0.340

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.12 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), 37.5 % v/v Precipitant (25% v/v MPD, 25% PEG 1000, 25% w/v PEG 3350)