6Q89

Neisseria gonorrhoeae Leucyl-tRNA Synthetase in Complex with the Intermediate Analog 5'-O-(N-(L-Leucyl)-Sulfamoyl)Adenosine

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	2018-09-15
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.967700
Spacegroup name	P 21 21 21
Unit cell lengths	48.942, 82.935, 228.519
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	77.960 - 2.210
R-factor	0.1794
Rwork	0.177
R-free	0.22260
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]	82.930	82.930	2.200
High resolution limit [Å]	2.090	6.600	2.090
Rmerge	0.081	0.031	1.134
Rmeas	0.087	0.033	1.213
Rpim	0.031	0.013	0.427
Total number of observations	419417
Number of reflections	56400	2009	8104
<I/σ(I)>	13.8
Completeness [%]	99.9	99.7	100
Redundancy	7.4	6.5	7.9
CC(1/2)	0.999	0.999	0.748

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 1 mM 5'-O-(N-(L-Leucyl)-Sulfamoyl)Adenosine in an equilvalent precipitant solution supplemented with 22% v/v ethylene glycol.