6YKX

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-09-27
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.980112
Spacegroup name	P 21 21 21
Unit cell lengths	49.179, 81.397, 224.364
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	76.517 - 2.410
R-factor	0.1811
Rwork	0.178
R-free	0.24700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6q89
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	112.180	112.180	2.540
High resolution limit [Å]	2.408	7.620	2.410
Rmerge	0.104	0.037	0.765
Rmeas	0.113	0.039	0.846
Rpim	0.043	0.014	0.353
Total number of observations		9331	27456
Number of reflections	35930	1302	5144
<I/σ(I)>	11.6	30.5	2.1
Completeness [%]	99.9	100	99.9
Redundancy	6.6	7.2	5.3
CC(1/2)	0.998	0.999	0.682

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 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 11j in an equilvalent precipitant solution supplemented with 22% v/v ethylene glycol.