6Q8C

Neisseria gonorrhoeae Leucyl-tRNA Synthetase in Complex with 5'-O-(N-(L-Leucyl)-Sulfamoyl)Uridine

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	2018-10-07
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.979965
Spacegroup name	P 21 21 21
Unit cell lengths	49.321, 82.001, 227.725
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	113.862 - 2.310
R-factor	0.2023
Rwork	0.200
R-free	0.25090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	A model generated from 3ZJU
Data reduction software	XDS
Data scaling software	Aimless (0.7.2)
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	227.730	227.730	2.270
High resolution limit [Å]	2.150	6.810	2.150
Rmerge	0.097	0.039	1.199
Rmeas	0.104	0.042	1.278
Rpim	0.036	0.015	0.438
Number of reflections	51166	1821	7341
<I/σ(I)>	11.8
Completeness [%]	100.0	99.9	100
Redundancy	8.2	7.6	8.4
CC(1/2)	0.998	0.999	0.708

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 5'-O-(N-(L-Leucyl)-Sulfamoyl)Uridine in an equivalent precipitant solution supplemented with 22% v/v ethylene glycol.