9M5O

Plasmodium vivax aspartyl-tRNA synthetase in complex with aspartyl sulfamoyl adenosine (Asp-AMS) Complex

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 EIGER2 XE 16M
Wavelength(s)	0.9763
Spacegroup name	P 61 2 2
Unit cell lengths	140.253, 140.253, 267.611
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.201 - 1.839
R-factor	0.1691
Rwork	0.168
R-free	0.19560
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.961
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]	121.460	1.870
High resolution limit [Å]	1.839	1.839
Rmerge	0.220	5.537
Rmeas	0.223	5.653
Number of reflections	134470	6630
<I/σ(I)>	14.7	0.7
Completeness [%]	100.0	100
Redundancy	39.3
CC(1/2)	1.000	0.366

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.2M Sodium acetate trihydrate, 0.1 M Bis-Tris pH 5.5, 25% w/v PEG 3350, PvAspRS-Asp-AMS 0.06M Divalents (0.3M Magnesium chloride hexahydrate, 0.3M Calcium chloride dihydrate), 0.1M Buffer System (Tris (base) and BICINE) pH 8.5, 30% v/v Precipitant Mix (40% v/v PEG 500 MME and 20% w/v PEG 20000)