9WED

Plasmodium vivax aspartyl-tRNA synthetase in complex with AMP, Asp-AMP, Partially occupied ASP, Mg ion 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	137.910, 137.910, 271.743
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	59.717 - 2.158
R-factor	0.1906
Rwork	0.189
R-free	0.21630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	9m5m
RMSD bond length	0.006
RMSD bond angle	0.816
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]	119.434	2.195
High resolution limit [Å]	2.158	2.158
Rmeas	0.129
Number of reflections	82470	4034
<I/σ(I)>	19.4	0.4
Completeness [%]	100.0	99.8
Redundancy	36.2	17.2
CC(1/2)	1.000	0.363

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	Morpheus II-G5: 0.1 M Buffer System 5 pH 7.5 (BES, Triethanolamine), 36% Precipitant Mix 5 (30% w/v PEG 3000, 40% v/v 1, 2, 4- Butanetriol, 2% w/v NDSB 256), 100 mM Amino acids II (0.2 M DL-Arginine hydrochloride, 0.2 M DL- Threonine, 0.2 M DL-Histidine monohydrochloride monohydrate, 0.2 M DL-5-Hydroxylysine hydrochloride, 0.2 M trans-4-hydroxy-L-proline)