8U6X

ATP-dependent DNA ligase Lig E from Neisseria gonorrhoeae

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2023-07-23
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.953724
Spacegroup name	P 21 21 2
Unit cell lengths	39.398, 167.680, 51.159
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.930 - 2.440
R-factor	0.2346
Rwork	0.230
R-free	0.27950
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.514
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.930	2.527
High resolution limit [Å]	2.440	2.440
Rmerge	0.108	1.080
Rmeas	0.114	1.146
Rpim	0.038	0.376
Number of reflections	13286	1269
<I/σ(I)>	11.88	1.64
Completeness [%]	99.9	99.61
Redundancy	8.7	8.8
CC(1/2)	0.997	0.694

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	291.15	0.5 M potassium thiocyanate, 0.1 M Bis Tris Propane pH 8.0