9WEA

Plasmodium vivax aspartyl-tRNA synthetase in complex with AMP, PO4, MOPS and Alcohols

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 EIGER2 XE 16M
Wavelength(s)	0.97625
Spacegroup name	P 61 2 2
Unit cell lengths	138.470, 138.470, 273.050
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.071 - 2.301
R-factor	0.1866
Rwork	0.185
R-free	0.21930
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.649
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]	119.919	2.341
High resolution limit [Å]	2.301	2.301
Rmeas	0.173
Number of reflections	128148	3256
<I/σ(I)>	18.1	0.6
Completeness [%]	99.7	96.2
Redundancy	39.6	28.7
CC(1/2)	0.999	0.345

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	Morpheus-D8: 0.1 M Buffer System 2 (Sodium HEPES; MOPS) pH 7.5, 37.5% Precipitant Mix 4 (25% v/v MPD; 25% PEG 1000; 25% w/v PEG 3350) and 0.12 M Alcohols (0.2 M 1,6-Hexanediol; 0.2 M 1-Butanol 0.2 M 1,2-Propanediol; 0.2 M 2-Propanol; 0.2 M 1,4-Butanediol; 0.2 M 1,3- Propanediol)