7AP2

Neisseria gonorrhoeae Leucyl-tRNA Synthetase in Complex with Compound LeuS7HMDDA

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	2020-10-07
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.979997
Spacegroup name	P 21 21 21
Unit cell lengths	49.237, 80.987, 224.983
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.250 - 2.250
R-factor	0.1897
Rwork	0.188
R-free	0.23530
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 (1.17.1_3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	112.490	112.490	2.340
High resolution limit [Å]	2.220	7.030	2.220
Rmerge	0.168	0.059	1.387
Rmeas	0.175	0.062	1.444
Rpim	0.049	0.017	0.398
Total number of observations	587009	19384	85640
Number of reflections	45493	1623	6545
<I/σ(I)>	10.6	29	2
Completeness [%]	100.0	100	100
Redundancy	12.9	11.9	13.1
CC(1/2)	0.998	0.999	0.721

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 LeuS7HMDDA in an equilvalent precipitant solution supplemented with 22% v/v ethylene glycol.