7QB7

Crystal Structure of Prolyl-tRNA synthetase (ProRS, Proline-tRNA ligase) from Plasmodium falciparum in complex with MAT345 and L-Proline

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-10-03
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97622
Spacegroup name	P 32 2 1
Unit cell lengths	102.960, 102.960, 127.120
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.580 - 1.900
R-factor	0.1847
Rwork	0.183
R-free	0.20960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6t7k
Data reduction software	HKL-2000
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.0)
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	51.760	51.760	1.950
High resolution limit [Å]	1.900	8.500	1.900
Rmerge	0.075	0.022	3.289
Rmeas	0.077	0.023	3.375
Rpim	0.017	0.005	0.752
Total number of observations	1266583	14721	89556
Number of reflections	61850	784	4504
<I/σ(I)>	21.4	95.6	0.9
Completeness [%]	100.0	99.5	99.6
Redundancy	20.5	18.8	19.9
CC(1/2)	0.999	0.998	0.620

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293.15	25% PEG3350, 0.1M Bis-Tris