7NU8

Crystal Structure of Neisseria gonorrhoeae LeuRS in Complex with the Reaction Intermediate Leu-AMP

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	2019-06-14
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.980118
Spacegroup name	P 21 21 21
Unit cell lengths	48.792, 82.449, 226.974
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.740 - 2.110
R-factor	0.1916
Rwork	0.190
R-free	0.23160
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]	77.490	77.490	2.180
High resolution limit [Å]	2.070	6.530	2.070
Rmerge	0.077	0.031	1.157
Rmeas	0.082	0.033	1.222
Rpim	0.027	0.011	0.389
Total number of observations	530091	17096	79969
Number of reflections	57375	2036	8254
<I/σ(I)>	15.3	46.9	1.8
Completeness [%]	100.0	99.8	100
Redundancy	9.2	8.4	9.7
CC(1/2)	0.999	0.999	0.740

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 5 mM ATP and 5 mM L-leucine in an equilvalent precipitant solution supplemented with 22% (v/v) ethylene glycol.