6YKL

Neisseria gonorrhoeae Leucyl-tRNA Synthetase in Complex with Compound 11k

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-12-02
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.9677
Spacegroup name	P 21 21 21
Unit cell lengths	49.402, 81.298, 225.228
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	76.469 - 2.270
R-factor	0.1902
Rwork	0.188
R-free	0.23810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6q89
Data reduction software	XDS
Data scaling software	Aimless (0.7.2)
Phasing software	PHASER
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	76.470	76.470	2.390
High resolution limit [Å]	2.270	7.180	2.270
Rmerge	0.138	0.057	1.019
Rmeas	0.149	0.062	1.101
Rpim	0.057	0.023	0.412
Total number of observations	287773	9870	43119
Number of reflections	42988	1530	6175
<I/σ(I)>	10.1	23.9	2.4
Completeness [%]	99.9	99.5	100
Redundancy	6.7	6.5	7
CC(1/2)	0.995	0.996	0.680

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	Holo protein at 10 mg/mL in 10 mM Tris pH 7, 100 mM NaCl, 2.5 mM 2-mercaptoethanol was mixed with of 0.1 M Bis-tris propane pH 8.5, 0.1 M MgCl2, 20% w/v PEG 3350 and a crystal seed stock in a 0.75:1.0:0.25 (v/v) ratio. The seed stock was prepared in the same crystallization buffer. Suitable crystals were soaked with 2 mM synthesized compound 11k in an equivalent precipitant solution supplemented with 22% v/v Ethylene glycol.