8K9W

Crystal structure of plasmodium LysRS complexing with ASP3026 derived LysRS inhibitor 4 (ADKI4)

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)	0.979098
Spacegroup name	P 21 21 21
Unit cell lengths	71.916, 95.551, 168.253
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.450 - 2.300
R-factor	0.2157
Rwork	0.214
R-free	0.25110
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.847
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.370	2.370
High resolution limit [Å]	2.300	2.300
Rmerge	0.075	1.128
Rmeas	0.081	1.211
Rpim	0.030	0.435
Total number of observations	384198	33656
Number of reflections	52342	4462
<I/σ(I)>	13.8	2.1
Completeness [%]	100.0
Redundancy	7.3	7.5
CC(1/2)	0.999	0.761

Crystallization Conditions

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