7YP8

Neisseria gonorrhoeae Leucyl-tRNA Synthetase in Complex with Leucyl-sulfamoyl 3-deazaadenosine

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	48.794, 82.979, 229.250
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.210 - 2.100
R-factor	0.1814
Rwork	0.179
R-free	0.23080
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 (1.17.1_3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	82.980	82.980	2.200
High resolution limit [Å]	2.090	6.590	2.090
Rmerge	0.088	0.046	0.950
Rmeas	0.094	0.049	1.016
Rpim	0.034	0.018	0.357
Total number of observations	424072	13424	64732
Number of reflections	56718	2012	8155
<I/σ(I)>	12.9	32.5	2.1
Completeness [%]	100.0	99.6	100
Redundancy	7.5	6.7	7.9
CC(1/2)	0.998	0.998	0.751

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