9WEC

Plasmodium vivax aspartyl-tRNA synthetase in complex with AMP, Divalent metals, 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	2022-04-27
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97625
Spacegroup name	P 61 2 2
Unit cell lengths	139.032, 139.032, 273.339
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	110.188 - 2.391
R-factor	0.1936
Rwork	0.192
R-free	0.22440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	9m5m
RMSD bond length	0.005
RMSD bond angle	0.780
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]	120.405	2.432
High resolution limit [Å]	2.391	2.391
Rmeas	0.262
Number of reflections	62198	3002
<I/σ(I)>	13.2
Completeness [%]	99.8	98.1
Redundancy	40.7	38.8
CC(1/2)	0.999	0.413

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	Morpheus II-B1: 0.1 M Buffer System 4 pH 6.5 (MOPSO, Bis-Tris), 35% Precipitant Mix 5 (0% w/v PEG 3000, 40% v/v 1, 2, 4- Butanetriol, 2% w/v NDSB 256) 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, 0.005 M Zinc acetate dihydrate)