7WMI

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	2020-11-20
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	85.394, 102.618, 102.851
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.000
R-factor	0.2098
Rwork	0.208
R-free	0.24300
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	50.000	2.070
High resolution limit [Å]	2.000	4.310	2.000
Rmerge	0.103	0.064	0.541
Rmeas	0.112	0.070	0.592
Rpim	0.043	0.028	0.237
Total number of observations	407311
Number of reflections	61714	6484	6074
<I/σ(I)>	5.6
Completeness [%]	100.0	100	100
Redundancy	6.6	6.3	6.2
CC(1/2)		0.967	0.874

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