7A0P

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

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	2020-07-24
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.980114
Spacegroup name	P 21 21 21
Unit cell lengths	49.004, 81.071, 225.110
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.950 - 2.180
R-factor	0.198
Rwork	0.196
R-free	0.24330
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 (1.17.1_3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.950	19.950	2.270
High resolution limit [Å]	2.160	6.820	2.160
Rmerge	0.201	0.063	1.391
Rmeas	0.209	0.066	1.447
Rpim	0.057	0.019	0.395
Total number of observations	656160	19426	93747
Number of reflections	49494	1670	7114
<I/σ(I)>	9.1	26.3	2
Completeness [%]	99.9	96.1	100
Redundancy	13.3	11.6	13.2
CC(1/2)	0.997	0.998	0.711

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