8U2Q

Crystal Structure of Glycine--tRNA ligase active site chimera from Mycobacterium thermoresistibile/tuberculosis (G5A bound)

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	2023-08-06
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9785
Spacegroup name	C 1 2 1
Unit cell lengths	171.286, 87.388, 99.152
Unit cell angles	90.00, 104.12, 90.00

Refinement procedure

Resolution	41.530 - 2.450
R-factor	0.1864
Rwork	0.185
R-free	0.20920
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.572
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.21rc1_5057: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.080	2.530
High resolution limit [Å]	2.450	2.450
Rmerge	0.086	0.887
Rmeas	0.101	1.037
Rpim	0.053	0.533
Total number of observations	182866	16592
Number of reflections	52055	4494
<I/σ(I)>	9.8	1.9
Completeness [%]	99.6
Redundancy	3.5	3.7
CC(1/2)	0.997	0.756

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	Index F12: 25% (w/v) Polyethylene glycol 3,350, 0.1 M HEPES pH 7.5, 0.2 M Sodium chloride. MythA.19107.a.UX11.PW39208 at 20.4 mg/mL. 2mM G5A added prior to crystallization. Plate 13386 F12 drop 3. Puck: PSL-1203, Cryo: 20% Glycerol + 80% Crystallant.