7NUA

Crystal Structure of Neisseria gonorrhoeae LeuRS L550G mutant

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	2019-09-27
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.980112
Spacegroup name	P 21 21 21
Unit cell lengths	48.612, 81.470, 224.120
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	112.060 - 3.090
R-factor	0.2044
Rwork	0.201
R-free	0.27080
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]	112.060	112.060	3.250
High resolution limit [Å]	3.090	9.760	3.090
Rmerge	0.240	0.055	1.117
Rmeas	0.257	0.060	1.197
Rpim	0.091	0.022	0.423
Total number of observations	126178	4440	19629
Number of reflections	16103	635	2474
<I/σ(I)>	7.9	19.6	2.1
Completeness [%]	93.7	99.9	100
Redundancy	7.8	7	7.9
CC(1/2)	0.989	0.998	0.696

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