6YKW

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

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	2019-06-14
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.980118
Spacegroup name	P 21 21 21
Unit cell lengths	49.429, 81.338, 225.620
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	65.977 - 2.460
R-factor	0.201
Rwork	0.199
R-free	0.24120
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]	65.980	65.980	2.590
High resolution limit [Å]	2.456	7.770	2.460
Rmerge	0.099	0.041	1.192
Rmeas	0.105	0.044	1.261
Rpim	0.035	0.015	0.407
Total number of observations		10236	46068
Number of reflections	34241	1243	4901
<I/σ(I)>	13.4	36.3	1.9
Completeness [%]	100.0	99.9	100
Redundancy	9.1	8.2	9.4
CC(1/2)	0.998	0.998	0.701

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