7NU6

Crystal Structure of Neisseria gonorrhoeae LeuRS in Complex with ATP in Conformation 1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-11-02
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.978934
Spacegroup name	P 21 21 21
Unit cell lengths	48.978, 82.797, 228.211
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.050 - 2.200
R-factor	0.1932
Rwork	0.191
R-free	0.24070
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]	114.110	114.110	2.290
High resolution limit [Å]	2.170	6.860	2.170
Rmerge	0.089	0.044	1.014
Rmeas	0.096	0.048	1.090
Rpim	0.036	0.018	0.394
Total number of observations	356676	10854	52982
Number of reflections	50185	1770	7169
<I/σ(I)>	12.5	31.3	1.9
Completeness [%]	99.6	99.2	99.2
Redundancy	7.1	6.1	7.4
CC(1/2)	0.998	0.998	0.713

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