8QIC

Structure-based identification of salicylic acid derivatives as malarial threonyl tRNA-synthetase inhibitors

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X3A
Synchrotron site	NSLS
Beamline	X3A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-09-28
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	85.780, 110.500, 113.970
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	79.330 - 2.500
R-factor	0.1969
Rwork	0.195
R-free	0.23312
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.311
Data reduction software	DIALS (V1.0)
Data scaling software	xia2 (V1.0)
Phasing software	PHASER (V1.0)
Refinement software	REFMAC (5.8)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	79.340	2.139
High resolution limit [Å]	2.080	2.085
Number of reflections	47446	47446
<I/σ(I)>	11.2
Completeness [%]	72.6
Redundancy	11.1
CC(1/2)	0.996	0.996

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	5.9	297	10% (w/v) PEG 4000, 18% (v/v) MPD, and 0.1 M sodium citrate pH 5.9