9WEH

Plasmodium vivax aspartyl-tRNA synthetase in complex with Asp-AMS, SO4, 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	2023-03-16
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97625
Spacegroup name	P 61 2 2
Unit cell lengths	139.779, 139.779, 274.110
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.459 - 2.094
R-factor	0.1769
Rwork	0.175
R-free	0.21060
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.739
Data reduction software	autoPROC
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	PHENIX ((1.15rc1_3423: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	121.052	2.130
High resolution limit [Å]	2.094	2.094
Rmeas	0.294
Number of reflections	93328	4558
<I/σ(I)>	13.3	0.5
Completeness [%]	100.0	100
Redundancy	40.8	42.2
CC(1/2)	0.999	0.315

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	Morpheus II-A1: Butanetriol 0.1 M Buffer System 4 pH 6.5 (MOPSO, Bis-Tris), 36% Precipitant Mix 5 (30% w/v PEG 3000, 40% v/v 1, 2, 4- Butanetriol, 2% w/v NDSB 256) and 90 mM LiNaK (0.3 M Lithium sulfate, 0.3 M Sodium sulfate, 0.3 M Potassium sulfate)