9WEG

Plasmodium vivax aspartyl-tRNA synthetase in complex with AMS, Mg ion, Iodides and Pentaethylene glycol

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	2022-11-26
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97627
Spacegroup name	P 61 2 2
Unit cell lengths	138.685, 138.685, 274.992
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.832 - 2.228
R-factor	0.1911
Rwork	0.190
R-free	0.22080
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.704
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]	120.105	2.267
High resolution limit [Å]	2.228	2.228
Rmeas	0.196
Number of reflections	76798	3784
<I/σ(I)>	16.2	0.5
Completeness [%]	100.0	100
Redundancy	37.6	20.9
CC(1/2)	0.997	0.261

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	Morpheus B5: 0.1 M Buffer System 2 pH 7.5 (Sodium HEPES and MOPS), 30% Precipitant Mix 1 (40% v/v PEG 500* MME; 20 % w/v PEG 20000) and 0.09 M Halogens (0.3 M Sodium fluoride; 0.3 M Sodium bromide; 0.3 M Sodium iodide)