8C41

High resolution structure of the Streptococcus pneumoniae topoisomerase IV-DNA complex with the novel fluoroquinolone Delafloxacin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-10-15
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.95373
Spacegroup name	P 31 2 1
Unit cell lengths	157.471, 157.471, 212.339
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	115.010 - 2.393
Rwork	0.192
R-free	0.24320
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.540
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0352)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	115.010	2.689
High resolution limit [Å]	2.393	2.394
Rmerge	0.564	4.363
Rmeas	0.569	4.483
Rpim	0.073	0.620
Number of reflections	70836	3517
<I/σ(I)>	8.4	1.8
Completeness [%]	96.3	84
Redundancy	60.8	49.5
CC(1/2)	1.000	0.830

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	300	2.5% Tacsimate, 50 mM Na Cacodylate, 62.5 mM KCl, 7.5 mM MgCl2, 4-7.5% Isopropanol. 30% MPD as cryoprotectant