6QTP

2.37A structure of gepotidacin with S.aureus DNA gyrase and uncleaved DNA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-12-11
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97242
Spacegroup name	P 1 21 1
Unit cell lengths	86.341, 123.653, 94.099
Unit cell angles	90.00, 117.10, 90.00

Refinement procedure

Resolution	49.740 - 2.370
R-factor	0.18503
Rwork	0.183
R-free	0.22388
RMSD bond length	0.003
RMSD bond angle	0.811
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.460
High resolution limit [Å]	2.370	2.370
Number of reflections	66745
<I/σ(I)>	7.3
Completeness [%]	99.0
Redundancy	7.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	6.1	293	1ul preciptant solution and 0.7uls complex microbatch under paraffin oil. Precipitant is 9% PEG 5000MME, 80mM BisTris pH 6.1. Complex is 0.055mM dimer of S.aureus B27A56 (=0.11mM monomer), 0.16mM duplex DNA (=0.32mM single strand), 60mM Na2SO4, 3mM MnCl2, 18mM Hepes, pH 7.0.