8QMB

Nucleant-assisted 2.0 A resolution structure of the Streptococcus pneumoniae topoisomerase IV-V18mer 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	2023-03-09
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9537
Spacegroup name	P 31 2 1
Unit cell lengths	157.215, 157.215, 211.948
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	83.628 - 2.000
Rwork	0.169
R-free	0.20640
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	2.260
Data reduction software	DIALS
Data scaling software	xia2
Phasing software	PHASER
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	83.768	2.306
High resolution limit [Å]	1.997	1.997
Rmerge	0.239	2.948
Rmeas	0.240	2.966
Rpim	0.024	0.326
Number of reflections	115609	6766
<I/σ(I)>	19	2.5
Completeness [%]	96.6	82
Redundancy	100.1	82.3
CC(1/2)	1.000	0.827

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	301	2.5% Tacsimate, 50 mM Na Cacodylate, 62.5 mM KCl, 7.5 mM MgCl2, 5.5-7.0% Isopropanol, 0.05 mg/mL PEGylated graphene as a nucleant. 30% MPD as cryoprotectant and 1 mM beta-mercaptoethanol in the mother liquor.