7V9D

Plasmodium falciparum Prolyl-tRNA Synthetase (PfPRS) in Complex with inhibitor L95 and azetidine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-03-17
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9801
Spacegroup name	P 32 2 1
Unit cell lengths	103.560, 103.560, 127.530
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.304 - 1.937
R-factor	0.1711
Rwork	0.170
R-free	0.20020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ydq
Data reduction software	XDS
Data scaling software	XDS
Phasing software	Auto-Rickshaw
Refinement software	PHENIX (1.15rc1_3423)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.980	2.050
High resolution limit [Å]	1.937	1.937
Rmeas	0.082	0.110
Number of reflections	59069	9279
<I/σ(I)>	24.3
Completeness [%]	99.7	98
Redundancy	20.1
CC(1/2)	1.000	0.900

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	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 (Imidazole, MES monohydrate), 30 % v/v Precipitant (40% v/v Ethylene glycol, 20% w/v PEG 8000)