8W9I

Crystal structure of bacterial prolyl-tRNA synthetase in complex with inhibitor PAA-5

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	2019-05-27
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.987
Spacegroup name	P 21 21 21
Unit cell lengths	74.584, 102.622, 194.084
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.656 - 2.450
Rwork	0.214
R-free	0.24840
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.811
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]	97.050	2.390
High resolution limit [Å]	2.350	2.350
Rmerge	0.126	0.911
Number of reflections	55512	5949
<I/σ(I)>	12.6
Completeness [%]	99.0	89.2
Redundancy	6.4
CC(1/2)	0.963

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	289	0.2 M ammonium acetate, 0.1 M BIS-TRIS, 26% PEG 3,350