9WE8

Plasmodium vivax aspartyl-tRNA synthetase (PvDRS) complexed with the non-hydrolysable ATP analogue AMP-PCP (ACP)

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	2022-04-16
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97857
Spacegroup name	P 61 2 2
Unit cell lengths	140.940, 140.940, 275.880
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.133 - 2.395
R-factor	0.1828
Rwork	0.181
R-free	0.21220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	9m5m
RMSD bond length	0.003
RMSD bond angle	0.650
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.15rc1_3423-000))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	141.040	2.540
High resolution limit [Å]	2.395	2.395
Rmeas	0.206	2.694
Number of reflections	64240	10187
<I/σ(I)>	17.2	0.98
Completeness [%]	99.8	98.9
Redundancy	40.6
CC(1/2)	0.990	0.565

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	Morpheus D3: 0.1 M Buffer System 1 (Imidazole and MES monohydrate (acid)) pH 6.5, Precipitant Mix 3 (40% v/v Glycerol and 20% w/v PEG 4000), and 0.12 M Alcohols (0.2 M 1,6-Hexanediol; 0.2 M 1-Butanol 0.2 M 1,2-Propanediol; 0.2M 2-Propanol; 0.2 M 1,4-Butanediol; 0.2 M 1,3- Propanediol)