8W8J

Crystal structure of bacterial prolyl-tRNA synthetase in complex with inhibitor PAA-19

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	2023-03-27
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.987
Spacegroup name	P 21 21 21
Unit cell lengths	74.668, 102.380, 193.477
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	96.739 - 1.807
Rwork	0.180
R-free	0.20850
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.171
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0415)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	96.740	1.910
High resolution limit [Å]	1.807	1.807
Rmerge	0.058	0.416
Rmeas	0.058	0.459
Number of reflections	131943	16048
<I/σ(I)>	19	2.7
Completeness [%]	97.0
Redundancy	6.2
CC(1/2)	0.999	0.873

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	289	0.2 M Ammonium sulfate, 0.1 M BIS-TRIS, 25% w/v Polyethylene glycol 3,350