7NU0

Crystal Structure of Neisseria gonorrhoeae LeuRS L550A mutant in Complex with ATP and L-leucinol

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	2019-07-26
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.978565
Spacegroup name	P 21 21 21
Unit cell lengths	48.511, 81.441, 215.713
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	53.930 - 1.890
R-factor	0.1803
Rwork	0.179
R-free	0.21390
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]	107.860	107.860	1.970
High resolution limit [Å]	1.870	5.910	1.870
Rmerge	0.113	0.067	0.890
Rmeas	0.121	0.071	0.953
Rpim	0.040	0.024	0.335
Total number of observations	636790	20074	81753
Number of reflections	72099	2536	10335
<I/σ(I)>	10.1	23.2	2
Completeness [%]	100.0	100	100
Redundancy	8.8	7.9	7.9
CC(1/2)	0.997	0.997	0.743

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	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 8.0, 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.