8K9S

Crystal structure of plasmodium LysRS complexing with ASP3026 derived LysRS inhibitor 1 (ADKI1)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-01-15
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97853
Spacegroup name	P 21 21 21
Unit cell lengths	71.460, 95.890, 167.500
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.250 - 2.350
R-factor	0.2211
Rwork	0.219
R-free	0.26260
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.633
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.250	2.430
High resolution limit [Å]	2.350	2.350
Rmerge	0.199	1.100
Rmeas	0.217	1.193
Rpim	0.086	0.459
Total number of observations	307468	29628
Number of reflections	48680	4431
<I/σ(I)>	9.1	2.1
Completeness [%]	99.8
Redundancy	6.3	6.7
CC(1/2)	0.989	0.706

Crystallization Conditions

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