9WEI

Plasmodium vivax aspartyl-tRNA synthetase in complex with Asp-AMS, Divalent metals, MOPSO and Pentanediol

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	139.400, 139.400, 273.850
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.350 - 2.530
R-factor	0.212
Rwork	0.210
R-free	0.24960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	9m5o
RMSD bond length	0.003
RMSD bond angle	0.571
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX ((1.21.2_5419: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.230	2.600
High resolution limit [Å]	2.530	2.530
Number of reflections	53274	3871
<I/σ(I)>	10	0.3
Completeness [%]	100.0	100
Redundancy	40.4	42.5
CC(1/2)	1.000	0.940

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	Morpheus II-B3: 0.1 M Buffer System 4 pH 6.5 (MOPSO, Bis-Tris) 30% Precipitant Mix 7 (20% w/v PEG 8000, 40% v/v 1,5- Pentanediol) 2 mM Divalents II (0.005 M Manganese(II) chloride tetrahydrate, 0.005 M Cobalt(II) chloride hexahydrate , 0.005 M Nickel(II) chloride hexahydrate, 0.005M Zinc acetate dihydrate)