38LI

Crystal structure of a Methionine--tRNA ligase from Bordetella pertussis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 19-ID
Synchrotron site	NSLS-II
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2026-06-20
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9786
Spacegroup name	P 43 21 2
Unit cell lengths	81.738, 81.738, 122.183
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.930 - 1.900
R-factor	0.1849
Rwork	0.183
R-free	0.21370
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.684
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((2.2rc3_6135: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.930	1.950
High resolution limit [Å]	1.900	1.900
Rmerge	0.122	1.662
Rmeas	0.125	1.693
Rpim	0.024	0.322
Total number of observations	876362	66026
Number of reflections	33414	2414
<I/σ(I)>	21.1	2.3
Completeness [%]	100.0
Redundancy	26.2	27.4
CC(1/2)	0.999	0.832

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	Index B8: 1.40 M sodium citrate tribasic dihydrate, 0.1M HEPS pH 7.5, BopeA.10201.a.B2.PW39542 at 17.4 mg/mL. plate 21193 F9 drop 3, Puck: PSL-1905, Cryo: 3.4 M sodium malonate, pH 7.0