9NPJ

Structural studies of reaction hijacking inhibition of a malaria parasite aspartyl-tRNA synthetase.

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-08-13
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.95373
Spacegroup name	P 61 2 2
Unit cell lengths	140.045, 140.045, 273.020
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.880 - 2.360
R-factor	0.1884
Rwork	0.188
R-free	0.21460
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.849
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.21.1_5286)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.880	2.380
High resolution limit [Å]	2.360	2.360
Rpim	0.018
Number of reflections	65749	1952
<I/σ(I)>	24.15
Completeness [%]	99.7
Redundancy	40.5
CC(1/2)	0.990	0.839

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	15% (w/v) PEG 3000, 20% (v/v) 1,2,4-butanetriol, 1% (w/v) nondetergent sulfobetaine (NDSB) 256, 0.5 mM manganese chloride, 0.5 mM cobalt chloride, and 0.5 mM zinc chloride.