9WE9

Plasmodium vivax aspartyl-tRNA synthetase in complex with L-Asp, Lanthanide, MOPSO and Butanetriol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-11-26
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97627
Spacegroup name	P 61 2 2
Unit cell lengths	138.737, 138.737, 272.751
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.628 - 2.402
R-factor	0.1771
Rwork	0.175
R-free	0.21000
Structure solution method	SAD
RMSD bond length	0.008
RMSD bond angle	0.879
Data reduction software	autoPROC
Data scaling software	autoPROC
Phasing software	AutoSol
Refinement software	PHENIX ((1.15rc1_3423: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	128.500	2.444
High resolution limit [Å]	2.402	2.402
Rmeas	0.090	0.883
Number of reflections	60827	2986
<I/σ(I)>	34.1	4.4
Completeness [%]	99.5	97.3
Redundancy	40.4
CC(1/2)	0.999	0.935

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	Morpheous II E1: 0.1 M Buffer System 4 (MOPSO, Bis-Tris) pH 6.5, 36% Precipitant Mix 5 (30% w/v PEG 3000, 40% v/v 1, 2, 4- Butanetriol, 2% w/v NDSB 256), 2 mM Lanthanides [0.005M Yttrium(III) chloride hexahydrate, 0.005M Erbium(III) chloride hexahydrate, 0.005M Terbium(III) chloride hexahydrate, 0.005M Ytterbium(III) chloride hexahydrate]