8K9X

Crystal structure of plasmodium LysRS complexing with ASP3026 derived LysRS inhibitor 5 (ADKI5)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-10-01
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.979183
Spacegroup name	P 21 21 21
Unit cell lengths	71.671, 99.494, 171.420
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.120 - 2.350
R-factor	0.2315
Rwork	0.230
R-free	0.27640
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.076
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.120	2.420
High resolution limit [Å]	2.350	2.350
Rmerge	0.160	1.306
Rmeas	0.173	1.402
Rpim	0.066	0.505
Total number of observations	364590	33968
Number of reflections	51675	4437
<I/σ(I)>	10.1	1.9
Completeness [%]	99.6
Redundancy	7.1	7.7
CC(1/2)	0.993	0.580

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	MES pH 6.0, PEG4000