9WEJ

Plasmodium vivax aspartyl-tRNA synthetase in complex with Asp-AMS, Ytterbium, MOPSO and Hexanetriol

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)	0.97626
Spacegroup name	P 61 2 2
Unit cell lengths	138.470, 138.470, 273.990
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	54.930 - 2.680
R-factor	0.21
Rwork	0.208
R-free	0.26500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	9we9
RMSD bond length	0.004
RMSD bond angle	0.677
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX ((1.15RC1_3423: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	61.790	2.730
High resolution limit [Å]	2.680	2.680
Number of reflections	44440	2182
<I/σ(I)>	10.6	0.6
Completeness [%]	100.0	100
Redundancy	40.2	42.3
CC(1/2)	1.000	0.300

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	Morpheus II-E2: 0.1 M Buffer System 4 pH 6.5 (MOPSO, Bis-Tris), recipitant Mix 6 (25% w/v PEG 4000, 40% w/v 1,2,6-Hexanetriol) and 2 mM Lanthanides (0.005 M Yttrium(III) chloride hexahydrate, 0.005 M Erbium(III) chloride hexahydrate, 0.005 M Terbium(III) chloride hexahydrate, 0.005 M Ytterbium(III) chloride hexahydrate)