6YKU

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-02-15
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.978566
Spacegroup name	P 21 21 21
Unit cell lengths	49.109, 80.742, 224.012
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	65.498 - 2.140
R-factor	0.1807
Rwork	0.178
R-free	0.23120
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]	112.010	112.010	2.210
High resolution limit [Å]	2.100	6.630	2.100
Rmerge	0.096	0.034	1.038
Rmeas	0.101	0.036	1.095
Rpim	0.031	0.012	0.343
Total number of observations	537780	17091	76456
Number of reflections	53182	1897	7614
<I/σ(I)>	14.3	44.4	2.1
Completeness [%]	99.6	99.7	99.3
Redundancy	10.1	9	10
CC(1/2)	0.999	0.999	0.743

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