7NU5

Crystal Structure of Neisseria gonorrhoeae LeuRS in Complex with L-leucine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-02-15
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.978566
Spacegroup name	P 21 21 21
Unit cell lengths	49.469, 81.526, 227.154
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.790 - 2.580
R-factor	0.2053
Rwork	0.202
R-free	0.26920
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]	113.580	113.580	2.620
High resolution limit [Å]	2.490	7.860	2.490
Rmerge	0.068	0.028	1.230
Rmeas	0.073	0.030	1.314
Rpim	0.025	0.011	0.457
Total number of observations	274693	8830	39347
Number of reflections	33380	1212	4779
<I/σ(I)>	15.4	49.2	1.4
Completeness [%]	100.0	99.7	100
Redundancy	8.2	7.3	8.2
CC(1/2)	0.999	0.999	0.746

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 10 mM L-leucine in an equilvalent precipitant solution supplemented with 22% (v/v) ethylene glycol.