7NU9

Crystal Structure of Neisseria gonorrhoeae LeuRS in Complex with ATP and L-leucinol

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	2018-12-02
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.967700
Spacegroup name	P 21 21 21
Unit cell lengths	48.802, 81.894, 216.282
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	76.590 - 2.170
R-factor	0.1964
Rwork	0.194
R-free	0.24890
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]	81.890	81.890	2.290
High resolution limit [Å]	2.170	6.860	2.170
Rmerge	0.130	0.044	0.957
Rmeas	0.140	0.048	1.033
Rpim	0.051	0.018	0.380
Total number of observations	341559	11032	47110
Number of reflections	46848	1662	6704
<I/σ(I)>	11.8	34.1	2.3
Completeness [%]	99.7	99.6	99.7
Redundancy	7.3	6.6	7
CC(1/2)	0.997	0.998	0.719

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-leucinol in an equilvalent precipitant solution supplemented with 22% (v/v) ethylene glycol.