8QMC

High resolution structure of the Streptococcus pneumoniae topoisomerase IV-complex with the V-site 18mer dsDNA and 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	2023-03-09
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.95373
Spacegroup name	P 31 2 1
Unit cell lengths	157.140, 157.140, 211.636
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	64.862 - 2.402
Rwork	0.241
R-free	0.29920
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.382
Data reduction software	xia2
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0352)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	64.862	2.891
High resolution limit [Å]	2.402	2.402
Rmerge	0.341	2.050
Rmeas	0.349	2.102
Rpim	0.078	0.459
Number of reflections	60189	5142
<I/σ(I)>	10.3	2
Completeness [%]	96.2	86.2
Redundancy	20.1	20.8
CC(1/2)	0.997	0.745

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		301	2.5% Tacsimate, 50 mM Na Cacodylate, 62.5 mM KCl, 7.5 mM MgCl2, 5.5-7.0% Isopropanol. 30% MPD as cryoprotectant