6YKN

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

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	49.004, 81.749, 226.099
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	76.878 - 2.630
R-factor	0.2003
Rwork	0.198
R-free	0.25380
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]	76.880	76.880	2.770
High resolution limit [Å]	2.627	8.310	2.630
Rmerge	0.131	0.042	1.026
Rmeas	0.139	0.045	1.084
Rpim	0.045	0.015	0.346
Total number of observations		8213	38420
Number of reflections	28093	1015	4006
<I/σ(I)>	13	36.2	2.2
Completeness [%]	100.0	99.4	100
Redundancy	9.1	8.1	9.6
CC(1/2)	0.997	0.998	0.710

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