8K9V

Crystal structure of plasmodium LysRS complexing with ASP3026 derived LysRS inhibitor 3 (ADKI3)

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	2020-06-26
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.97918
Spacegroup name	P 21 21 21
Unit cell lengths	71.150, 99.130, 169.010
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.560 - 1.920
R-factor	0.1882
Rwork	0.186
R-free	0.22000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.005
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.980	1.950
High resolution limit [Å]	1.920	1.920
Rmerge	0.092	1.124
Rmeas	0.101	1.256
Rpim	0.040	0.556
Total number of observations	588735	22662
Number of reflections	91992	4490
<I/σ(I)>	11	1.6
Completeness [%]	100.0
Redundancy	6.4	5
CC(1/2)	0.998	0.714

Crystallization Conditions

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