7LHZ

K. pneumoniae Topoisomerase IV (ParE-ParC) in complex with DNA and (3S)-10-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-9-fluoro-3-methyl-5-oxo-2,3-dihydro-5H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid (compound 25)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-03-09
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.00000
Spacegroup name	P 1 21 1
Unit cell lengths	94.185, 159.818, 144.059
Unit cell angles	90.00, 94.94, 90.00

Refinement procedure

Resolution	46.920 - 3.300
R-factor	0.2839
Rwork	0.283
R-free	0.30830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5eix
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	54.910	54.910	3.350
High resolution limit [Å]	3.300	8.940	3.300
Rmerge	0.247	0.064	1.768
Number of reflections	63836	3283	3046
<I/σ(I)>	3.3	11.5	0.5
Completeness [%]	99.6	100	95.3
Redundancy	3.3	3.5	3.2
CC(1/2)	0.979	0.992	0.312

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.6	290	20% MPD, 10 mM magnesium chloride, 0.5 mM spermine, 100 mM sodium cacodylate, pH 6.6