7ULZ

Crystal Structure of Methionine-tRNA ligase / Methionyl-tRNA synthetase (MetRS) from Pseudomonas aeruginosa PAO1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2022-03-10
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 31 2 1
Unit cell lengths	167.900, 167.900, 72.240
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.470 - 2.800
R-factor	0.1766
Rwork	0.175
R-free	0.19990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3h99 as per Morda
RMSD bond length	0.004
RMSD bond angle	0.653
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MoRDa
Refinement software	PHENIX (1.20.1 4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.870
High resolution limit [Å]	2.800	12.520	2.800
Rmerge	0.118	0.036	0.620
Rmeas	0.129	0.040	0.677
Number of reflections	29094	358	2123
<I/σ(I)>	13.11	36.25	2.88
Completeness [%]	99.9	96.5	100
Redundancy	6.261	5.268	6.323
CC(1/2)	0.996	0.998	0.933

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	287	Anatrace MCSG1 screen, condition D8: 1.5M Ammonium sulfate + BisTris/HCl pH 6.5: PsaeA.10201.a.B1.PW38931 at 23mg/ml + 3mM L-Methionine + 3mM AMP. Tray 320141 d7: cryo: 20% EG + compounds: puck egi5-5