9WEL

Plasmodium vivax aspartyl-tRNA synthetase in complex with Asp-AMS, Mg ion, Ethylene glycols and Unit cell contraction due to data collected outside the cryo loop

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	2023-03-17
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97625
Spacegroup name	P 61 2 2
Unit cell lengths	136.482, 136.482, 273.354
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	89.403 - 2.201
R-factor	0.1801
Rwork	0.178
R-free	0.21450
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.872
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]	118.197	2.239
High resolution limit [Å]	2.201	2.201
Number of reflections	76665	3747
<I/σ(I)>	14.5	0.7
Completeness [%]	100.0	100
Redundancy	40.5	41.3
CC(1/2)	0.999	0.385

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	Morpheus E12: 0.1 M Buffer System 3 pH 8.5 (Tris and BICINE) 37.5% Precipitant Mix 4 (25% v/v MPD; 25% PEG 1000; 25% w/v PEG 3350) and 0.12 M Ethylene glycols (0.3 M Diethylene glycol; 0.3 M Triethylene glycol; 0.3M Tetraethylene glycol; 0.3 M Pentaethylene glycol)