7BT5

Crystal structure of plasmodium LysRS complexing with an antitumor compound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	CCD
Collection date	2019-11-03
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.987
Spacegroup name	P 21 21 2
Unit cell lengths	97.749, 166.401, 70.918
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.493
R-factor	0.214
Rwork	0.213
R-free	0.23710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ycv
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	MOLREP
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	84.280	84.280	2.630
High resolution limit [Å]	2.490	7.880	2.490
Rmerge	0.094	0.056	0.732
Rmeas	0.101	0.061	0.785
Rpim	0.037	0.024	0.282
Total number of observations	299352	8886	44757
Number of reflections	41176	1441	5937
<I/σ(I)>	12.7	25.8	2.7
Completeness [%]	100.0	99.4	100
Redundancy	7.3	6.2	7.5
CC(1/2)	0.997	0.996	0.852

Crystallization Conditions

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