7WMF

Threonyl-tRNA synthetase from Salmonella enterica in complex with an inhibitor

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	2021-10-17
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	85.792, 102.521, 103.171
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.100
R-factor	0.226
Rwork	0.224
R-free	0.26690
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6l2q
RMSD bond length	0.002
RMSD bond angle	1.143
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	5.700	2.140
High resolution limit [Å]	2.100	4.520	2.100
Rmerge	0.142	0.126	0.545
Rmeas	0.154	0.138	0.588
Rpim	0.060	0.054	0.221
Number of reflections	53470	2753	2620
<I/σ(I)>	20.6
Completeness [%]	99.2	99.4	98.3
Redundancy	6.6	6.3	6.9
CC(1/2)	0.958	0.968	0.932

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	0.28 M lithium acetate pH 7.0, 20% PEG 3350